사라플록사신

사라플록사신 · Sarafloxacinbase · 6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid · A-56620 · SARAFLOZACIN · SARAFLOXACIN · Abbott 56620：A-56620 · Sarafloxacin USP/EP/BP

https://huagongshe.com/ko/chemical/56208

식별자 및 물리적 특성

CAS No.	98105-99-8
분자식	C20H17F2N3O3
평균 분자량	385.4 g/mol
단동위원소 질량	385.12379774 g/mol
SMILES	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey	XBHBWNFJWIASRO-UHFFFAOYSA-N
PubChem CID	56208
ChEMBL	CHEMBL37858
ChEBI	CHEBI:94493
EC No.	690-342-2
DTXSID	DTXSID8048494
현지명	사라플록사신

화학 및 물리적 성질

XLogP	0.3
극성 표면적	72.9
수소 결합 공여자 수	2
수소 결합 수용자 수	8
회전 가능 결합 수	3
무거운 원자 수	28
형식 전하	0
복잡도	645
Stability/Shelf Life	Stable under recommended storage conditions. /Sarafloxacin hydrochloride hydrate/
Dissociation Constants	pKa1= 5.6pKa2 = 8.2
Collision Cross Section	204.8 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID8048494]188.2 Å² [M+H]+ [CCS Type: DTIonization: APCI+188.3 Å² [M+H]+ [CCS Type: DT193.68 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]199.92 Å² [M+K]+ [CCS Type: TW199.56 Å² [M+Na]+ [CCS Type: TW202 Å² [M+H]+ [CCS Type: TW]187.09 Å² [M+H]+203.4 Å² [M+Na]+
Other Experimental Properties	MP as monhydrate: >275 °C /Sarafloxacin monohydrochloride/
녹는점	282-285 °C(Solv: chloroform (67-66-3)ethanol (64-17-5))
끓는 점	621.4±55.0 °C(Predicted)
밀도	1.436±0.06 g/cm3(Predicted)
저장 조건	2-8°C(protect from light)
용해도	수성 베이스(약간 용해됨), DMSO(약간 용해됨, 초음파 처리), 메탄올(약간 용해됨)
pKa(산도 계수)	6.17±0.41(Predicted)
물리적 상태	고체
색상	미색부터 페일 베이지까지
안정성	흡습성
EPA	3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)- (98105-99-8)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 3 of 3 companies. For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 3 of 3 reports by companies.There are 0 notifications provided by 0 of 3 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Toxic Combustion Products	Special hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas. /Sarafloxacin hydrochloride hydrate/
Hazard Classes and Categories	Not Classified
소화 절차	Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary. /Sarafloxacin hydrochloride hydrate/Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. /Sarafloxacin hydrochloride hydrate/
보관 조건	Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Keep in a dry place. /Sarafloxacin hydrochloride hydrate/
정리 방법	Accidental Release Measures. Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal. /Sarafloxacin hydrochloride hydrate/
처리 방법	SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging: Dispose of as unused product. /Sarafloxacin hydrochloride hydrate/
Preventive Measures	Appropriate engineering controls: General industrial hygiene practice. /Sarafloxacin hydrochloride hydrate/Precautions for safe handling: Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection. /Sarafloxacin hydrochloride hydrate/Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. /Sarafloxacin hydrochloride hydrate/
Personal Protective Equipment (PPE)	Skin protection: Handle with gloves. /Sarafloxacin hydrochloride hydrate/Eye/face protection Face shield and safety glasses: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). /Sarafloxacin hydrochloride hydrate/Respiratory protection: For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). /Sarafloxacin hydrochloride hydrate/Body Protection: Complete suit protecting against chemicals. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. /Sarafloxacin hydrochloride hydrate/
환경 거동	TERRESTRIAL FATE: Based on a classification scheme(1), Koc values of 55,000-155,000(2), indicate that sarafloxacin is expected to be immobile in soil(SRC). The pKa values of the carboxy and amino moieties of sarafloxacin are 5.6 and 8.2, respectively(3), indicating that this compound will exist as a zwitter ion and zwitter ions do not volatilize from moist soil(SRC). Sarafloxacin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.6X10-14 mm Hg at 25 °C(SRC), determined from a fragment constant method(4). Sarafloxacin was aerobically biodegraded 0.49-0.58% over 66-80 days in various soils(5), suggesting that biodegradation is not an important environmental fate process in soil(SRC).AQUATIC FATE: Based on a classification scheme(1), Koc values of 55,000-155,000(2), indicate that sarafloxacin is expected to adsorb to suspended solids and sediment(SRC). The pKa values of the carboxy and amino moieties of sarafloxacin are 5.6 and 8.2, respectively(3), indicating that this compound will primarily exist as a zwitter ion and ions do not volatilize from water surfaces(SRC). Sarafloxacin is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 1.07(6) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Aqueous photodegradation half-lives ranged from <1 hour at 1 cm depth in mid-summer to approximately 20 hours in mid-winter at 50 cm depth(7). Sarafloxacin had reported anaerobic half-lives of 151 days or more in marine sediment(8), indicating that biodegradation in not an important environmental fate process in water(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sarafloxacin, which has an estimated vapor pressure of 1.6X10-14 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase sarafloxacin may be removed from the air by wet and dry deposition(SRC). Sarafloxacin contains chromophores that absorb at wavelengths >290 nm(3) and, therefore, may be susceptible to direct photolysis by sunlight(SRC).
식품 조사 수치	Sarafloxacin was detected (detection limit <4 ug/kg) in some of the 16 honey samples tested(1). Sarafloxacin was not detected (detection limit <0.4 ug/kg) in honey samples imported into Canada(2). Sarafloxacin was not detected (detection limit 0.04-0.52 ug/kg) in 16 infant and young children powdered milk samples purchased from Spanish markets(3).
독성 요약	IDENTIFICATION AND USE: Sarafloxacin is a fluoroquinolone antibacterial agent. It is used in veterinary medicine for the treatment and control of bacterial infections in poultry. Sarafloxacin is also used in aquaculture for the treatment in of furunculosis, vibriosis and enteric redmouth in Salmonidae. HUMAN EXPOSURE AND TOXICITY: The safety of single oral doses of sarafloxacin was studied in groups of healthy male volunteers. Six subjects received 100 mg sarafloxacin, six received 200 mg, five received 400 mg, and five received 800 mg. The adverse events reported most frequently were dizziness and asthenia. Emotional lability, somnolence, and hiccoughs were reported by those receiving the lowest dose. The safety of oral sarafloxacin administered for seven consecutive days was also studied in groups of six healthy male volunteers who received 100 mg every 12 hr, 200 mg every 12 hr, or 100 mg every 6 hr. The most frequently reported adverse events were asthenia and dizziness. The most frequently reported adverse events in the group receiving placebo were asthenia and somnolence. ANIMAL STUDIES: In a study of dietary palatability, sarafloxacin was administered to four groups of five rats of each sex, four to five weeks old, as a dietary admixture for two weeks. No overt signs of toxicity or mortality were reported in animals consuming diets containing up to 10,000 mg/kg feed. Alopecia, emaciation, dehydration, decreased feed consumption, and body-weight gain were treatment-related effects observed in rats consuming 50,000 mg/kg feed. Sarafloxacin was also administered to four groups of five mice of each sex, four to five weeks old, as a dietary admixture for 15 consecutive days. No overt signs of toxicity or mortality were reported in animals consuming diets containing up to 10,000 mg/kg feed. Decreased feed consumption and body-weight gain were the only treatment-related effects observed in rats consuming the diets containing 25,000 and 50,000 mg/kg feed. Sarafloxac
Effluent Concentrations	Sarafloxacin was not detected (detection limit 5.4 ng/L) in effluent samples from South Shore Water Reclamation Facility and Jones Island Water Reclamation Facility located in Milwaukee, Wisconsin(1). Sarafloxacin was not detected (detection limit 0.01 ug/L) in effluent samples from 10 waste water treatment plants located around the country (Arizona, Colorado, Georgia, Iowa, Kansas, Minnesota, Nevada, New Jersey, New York, South Dakota)(2). Sarafloxacin was not detected (detection limit 0.05 ug/L) in influent and effluent samples collected from seven wastewater treatment plants at locations in Wisconsinsamples were collected Oct 22, 2001 to May 9, 2002(3). Sarafloxacin was not detected (detection limit 44 ng/L) in effluent samples from a wastewater treatment plant in East Lansing, Michigansamples were collected Aug to Sept 2002(4). Sarafloxacin was not detected in 14 influent (<0.04 ug/L) or 14 effluent (<0.03 ug/L) samples collected 2008 to 2009 from three wastewater treatment plants from the Spanish Mediterranean area of Valencia, Spain(5). Sarafloxacin was not detected in sewage water throughout processing at a sewage treatment plant in Beijing, Chinait was also not detected in raw or primary sewage sludge, but was detected in return, excess and de-watered sludge processes at 0.62, 0.39 and 0.53 mg/kg, respectively(6). Sarafloxacin was detected at 1.8-14 ug/L in wastewater and drainage waters from piggeries located in Alentaejo, Portugal(7).
Soil Adsorption/Mobility	Koc values of sarafloxacin have been reported as 55,000-155,000(1). According to a classification scheme(2), this Koc range suggests that sarafloxacin is expected to be immobile in soil.
Human Toxicity Excerpts	/HUMAN EXPOSURE STUDIES/ The safety of oral administration of sarafloxacin for seven consecutive days was ... studied in groups of six healthy male volunteers who received 100 mg every 12 hr, 200 mg every 12 hr, or 100 mg every 6 hr. The most frequently reported adverse events were asthenia (eight reports, 20%) and dizziness (six reports, 15%). The most frequently reported adverse events in the group receiving placebo were asthenia (six reports, 17%) and somnolence (four reports, 11%)./HUMAN EXPOSURE STUDIES/ The safety of oral administration of sarafloxacin for seven consecutive days was studied in groups of six healthy male volunteers who received doses of 100 or 200 mg twice daily, as a slurry to maximize exposure of the surface of the stomach. ... Asthenia, vasodilatation, anxiety, dizziness, and nervousness were reported by the treated subjects but not those receiving a placebo. Somnolence was the most frequently reported adverse event in both the treated and placebo groups. There were no clinically significant changes in hematological, clinical chemical, coagulation, or urinary parameters, nor were clinically significant changes seen in physical, ophthalmological, or neurological examinations or on electrocardiograms or electroencephalograms./HUMAN EXPOSURE STUDIES/ The safety of single oral doses of sarafloxacin was studied in groups of healthy male volunteers. Six subjects received 100 mg sarafloxacin, six received 200 mg, five received 400 mg, and five received 800 mg. The adverse events reported most frequently were dizziness and asthenia, although the increase in incidence was not dose-related. Emotional lability, somnolence, and hiccoughs were the only adverse events reported by those receiving the lowest dose. ...
Fish/Seafood Concentrations	Sarafloxacin was detected in fish liver, back fat, skin and bone 50 days after the end of medication at 4, 4, 114 and 27 ng/g, respectively, and 6, 6, 95 and 60 ng/g, respectively, 80 days after treatment(1). Sarafloxacin was not detected in muscle tissue at either the 50 or 80 day post treatment times(1).
Artificial Pollution Sources	Sarafloxacin's production and administration as an antibiotic in poultry(1) and fish(2) may result in its release to the environment through various waste streams(SRC). Sarafloxacin is authorized or allowed use in aquaculture in certain European countries and Chile(3), which may result in its direct release to the environment. (SRC)
Environmental Biodegradation	AEROBIC: Biodegradation of 14C-labeled sarafloxacin in three types of soil were measured. Soils were incubated at 22 °C in the dark(1).[Table#6651]ANAEROBIC: Degradation half-lives of sarafloxacin were reported in marine sediment as 151 and >300 days in the 0-1 and 5-7 cm layers, respectively(1).
Sediment/Soil Concentrations	SEDIMENT: Sarafloxacin was not detected (detection limit 5.4 ng/g) in sediment samples from five locations in Lake Michigan collected on two dates May 15, 2009 and April 9, 2010(1). Sarafloxacin was not detected in 40 sediment samples collected April to June 2010 from Puget Sound, Washington(2).
Environmental Bioconcentration	An estimated BCF of 3 was calculated in fish for sarafloxacin(SRC), using an estimated log Kow of 1.07(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
Volatilization from Water/Soil	The pKa values of the carboxy and amino moieties of sarafloxacin are 5.6 and 8.2, respectively(1), indicating that this compound will primarily exist as a zwitter ion and ions do not volatilize from water or moist soil surfaces(SRC). Sarafloxacin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.6X10-14 mm Hg(SRC), determined from a fragment constant method(2).
관세 코드	29339900
안전 문구(S)	24/25
유해 물질 데이터	98105-99-8(Hazardous Substances Data)

용도

Sarafloxacin is a quinolone antibiotic drug that was discontinued in 2001. Useful for biological studies and can be detected with colloidal gold test strips.