기본 정보
- CAS
16773-42-5- 표준 SMILES
Cc1ncc([N+](=O)[O-])n1CC(O)CCl- InChIKey
IPWKIXLWTCNBKN-UHFFFAOYSA-N- 분자식
- C7H10ClN3O3
- 평균 분자량
- 219.62 g/mol
- 단동위원소 질량
- 219.0410689
개요
Ornidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiamoebic agent, an antiinfective agent, an antiprotozoal drug, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a secondary alcohol, a C-nitro compound and an organochlorine compound.
이름 및 식별자
- 우선 이름
- Ornidazole
- IUPAC
- 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
- 영어명
- Ornidazole
- 분자식
- C7H10ClN3O3
- 분자량
- 219.63
이름 및 동의어
Ornidazole16773-42-5TiberalRo 7-02071-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-olOrnidazolOrnidazolum1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazoleRo-702071-(2-Hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazoleDTXSID4045420alpha-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol
이름 더 보기
OPSSOrnidazol a-(ChloroMethyl)-2-Methyl-5-nitro-1H-iMidazole-1-ethanolMadelenOrnidalro7-0207NSC 95075
1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-CHEBI:75176NSC-95075alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol62XCK0G93TRO-7-0207DTXCID20254201-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole
데이터베이스 식별자
- CAS
16773-42-5- PubChem CID
- 28061
- DTXSID
DTXSID4045420- ChEMBL
CHEMBL1449676
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 83.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 211
실험 및 물리화학적 성질
LogP0.58
Human Drugs
Breast Feeding; Lactation; Milk, Human; Anti-Infective Agents; Antibacterial Agents; Antiprotozoal Agents; Nitroimidazoles
Pharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
141.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
144.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
140.17 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 85 · 85-90°C
- 끓는 점
- 443.2 · 443.2±40.0 °C(Predicted)
- 밀도
- 1.6545 · 1.6545 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 50 mg/ml의 · 50mg/ml의 에탄올에 용해됨
- 산도 계수 (pKa)
- 2.4 · 2.4 ± 0.1(at 25℃)
- 물리적 상태
- Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 97 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - 1H-Imidazole-1-ethanol, .alpha.-(chloromethyl)-2-methyl-5-nitro-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
안전 데이터
- wgk
- 3
- rtecs
- NI5460000
- 독성
- LD50 in rats, mice (mg/kg): 1780, 1420 orally (Grunberg); LD50 in mice (mg/kg): >2000 orally, >2000 i.p. (Hoffer, Grunberg)
- HS 번호
- 2933.29.4300
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-05741
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
J01XD03
J - Antiinfectives for systemic use
P - Antiparasitic products, insecticides and repellents
G - Genito urinary system and sex hormones
QP - Antiparasitic products, insecticides and repellents
QG - Genito urinary system and sex hormones
Metabolism/MetabolitesOrnidazole has known human metabolites that include (2S,3S,4S,5R)-6-[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
MeSH Pharmacological Classification
Agents which are destructive to amebae, especially the parasitic species causing AMEBIASIS in man and animal.
Agents used to treat trichomonas infections.
Drugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.
용도 및 제조
Use ClassificationPharmaceuticals
응용 분야
개요Ornidazole is an orally bioavailable 5-nitroimidazole derivative with antibacterial and antiprotozoal activities. Ornidazole inhibits the growth of clinical isolates of B. fragilis (MICs = 0.5-5 μM) and various anaerobic bacteria when used at concentrations ranging from less than 0.1 to 3.2 μg/ml. It also inhibits the growth of Giardia isolates (IC50s = 0.01-0.47 μg/ml). Oral administration of ornidazole reduces T. vaginalis and T. foetus infection in mice and E. histolytica infection in rats with curative dose (CD50) values of 37, 3, and 10 mg/kg, respectively. Ornidazole (400 mg/kg per day) induces infertility in male rats within 7 days and inhibits spermatozoa binding to rat oocyte zona pellucida.
용도Ornidazole is a drug that cures some protozoan infections. It has been investigated for use in Crohn's disease after bowel resection. It is indicated in treatment of mixed amoebiasis, mixed amoebic dysentery, mixed giardiasis, trichomoniasis, bacterial vaginosis, Sexually transmitted diseases, infections of gynaecology, lower respiratory tract infections, ENT, surgical and dental infections.
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