Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
바클로펜
바클로펜 · (±)-Baclofen · ofen · Clofen · Spinax · baclon · Lioresa · ba34647
식별자 및 물리적 특성
| CAS No. | 1134-47-0 |
|---|---|
| 분자식 | C10H12ClNO2 |
| 평균 분자량 | 213.66 g/mol |
| 단동위원소 질량 | 213.0556563 g/mol |
| SMILES | NCC(CC(=O)O)c1ccc(Cl)cc1 |
| InChIKey | KPYSYYIEGFHWSV-UHFFFAOYSA-N |
| PubChem CID | 2284 |
| ChEMBL | CHEMBL701 |
| ChEBI | CHEBI:2972 |
| EC No. | 214-486-9 |
| DTXSID | DTXSID5022641 |
| 현지명 | 바클로펜 |
화학 및 물리적 성질
| XLogP | -1 |
|---|---|
| 극성 표면적 | 63.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 191 |
| 의약품 | Pharmaceuticals |
| LogP(분배 계수) | 1.3 |
| 용해도 | less than 1 mg/mL at 64 °F (NTP, 1992)7.12e-01 g/L1M HCl: 50mg/mL |
| Human Drugs | Breast FeedingLactationMilk, HumanGABA AgonistsMuscle Relaxants, CentralFDA approved drugs -> Active ingredientPharmaceuticalsMedicines for cerebral palsy |
| 녹는점 | 372 to 376 °F (NTP, 1992)206 - 208 °C208-210°C |
| Physical Description | Baclofen appears as odorless or practically odorless white to off-white crystalline powder. (NTP, 1992)Solid |
| Dissociation Constants | 9.62 + 0.1 (amino group) and 3.87 + 0.1 (carboxyl group) |
| Collision Cross Section | 143 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]149.2 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| 끓는 점 | 364.3±32.0 °C(Predicted) |
| 밀도 | 1.2069 (rough estimate) |
| 굴절률 | 1.5500 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pKa 3.87±0.1(H2O) (Uncertain) |
| 색상 | 흰색에서 아주 희미한 노란색 |
| 용해도 | 묽은 NaOH 또는 묽은 HCl에 용해됩니다. pH 7.6에서 약 4mg/ml로 물에 용해됩니다. |
| Merck | 14,937 |
| 안정성 | 흡습성 |
| InChI | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) |
| InChIKey | KPYSYYIEGFHWSV-UHFFFAOYSA-N |
| SMILES | C1(C=CC(Cl)=CC=1)C(CN)CC(=O)O |
| NIST | Baclofen(1134-47-0) |
| EPA | .beta.-(Aminomethyl)-4-chlorobenzenepropanoic acid (1134-47-0) |
화학적 성질
Off-White Solid
안전 및 규제
| GHS 분류 | DangerH301 (93.1%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Baclofen: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzenepropanoic acid, .beta.-(aminomethyl)-4-chloro-: Human health tier I assessment |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound via ingestion may include drowsiness, insomnia, dizziness, weakness, mental confusion, nausea, constipation, anorexia, urinary retention, impotence, nystagmus, diplopia and incoordination. Ingestion may lead to cholinergic effects and lassitude. It may also lead to ataxia. Other symptoms due to ingestion may include impaired renal function, fatigue, headache, hypotension, urinary frequency, rash, pruritis, ankle edema, excessive perspiration, weight gain, nasal congestion, and rarely, euphoria, excitement, depression, hallucinations, paresthesia, muscle pain, tinnitus, slurred speech, tremor, rigidity, dystonia, blurred vision, strabismus, miosis, mydriasis, dysarthia, epileptic seizure, dyspnea, palpitation, chest pain, syncope, dryness of the mouth, taste disorder, abdominal pain, vomiting, diarrhea, blood in the stools, enuresis, dysuria, inability to ejaculate, nocturia and hematuria. Overexposure through ingestion may result in seizures, and coma with respiratory depression. Aspiration pneumonia is a frequent complication of coma with respiratory depression. Other symptoms due to overdosage may include vomiting, muscular hypotonia, drowsiness, and accommodation disorders. Cyanosis has been reported. Chronic ingestion may result in drowsiness, depression, weakness, anxiety, ataxia, headaches, blurred vision, gastric upset and pruritic skin rashes characterized by urticaria or erythematous macular eruptions. Sudden withdrawal after chronic ingestion may cause auditory and visual hallucinations, anxiety and tachycardia. Seizures may also occur after sudden withdrawal. Abuse may lead to drug dependence. (NTP, 1992) |
| 반응성 그룹 | Acids, Carboxylic |
| Reactivity Profile | BACLOFEN is an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 3 (93.1%) |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Treatment | Treatment may involve "pumping" the stomach, inducing vomiting, administering an antidote, and providing supportive care. (L1099) |
| 건강 영향 | Health effects include hypertonia, hyperthermia, formal thought disorder, psychosis, mania, mood disturbances, restlessness, and behavioral disturbances, tachycardia, seizures, tremors, autonomic dysfunction, hyperpyrexia, extreme muscle rigidity resembling neuroleptic malignant syndrome and rebound spasticity (L1098). |
| Hepatotoxicity | Limited data are available on the potential hepatotoxicity of baclofen. Among the many clinical trials evaluating the safety and efficacy of baclofen, none mentioned hepatic toxicity or rates of serum ALT elevations occurring during chronic therapy. The product insert starts that 5% of treated patients develop mild serum aminotransferase elevations, but little documentation is available on the significance, severity or duration of these abnormalities. A single case of mild and self-limited hepatitis attirbuted to baclofen has been published. The latency to onset was 3 months, the pattern of injury was hepatocellular, and recovery was rapid and complete, all laboratory tests being normal within a few weeks of stopping. |
| 유해 작용 | Potential adverse effects may involve several organ systems, such as the cardiovascular, gastrointestinal, genitourinary, respiratory, neuromuscular, cutaneous, and central nervous systems. |
| 노출 경로 | Inhalation (L1104)ingestion (L1104)eye contact (L1104)dermal (L1104) Rapidly and almost completely absorbed from the GI tract. |
| 독성 요약 | Signs and Symptoms of OverdoseBaclofen is a direct agonist at GABAB receptors. The precise mechanism of action of Baclofen is not fully known. It is capable of inhibiting both monosynaptic and polysynaptic reflexes at the spinal level, possibly by hyperpolarization of afferent terminals, although actions at supraspinal sites may also occur and contribute to its clinical effect. |
| Signs and Symptoms | LD<sub>50</sub>=45 mg/kg (male mice, IV)LD<sub>50</sub>=78 mg/kg (male rat, IV) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)BaclofenvLess-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation◈ What is baclofen? |
| Toxicity Data | LD50: 45 mg/kg (Intravenous, Mouse) (A308) LD50: 78 mg/kg (Intravenous, Rat) (A308) |
| EPA Human Health Benchmarks for Pharmaceuticals | Baclofen0.93.9Start therapy at a low dosage and increase gradually until optimum effect is achieved (usually between 40-80 mg daily).Data used to generate the benchmarks include the following: Lowest Daily Dose (LDD): 40 mg/day, Lowest Therapeutic Dose (LTD): 0.5 mg/kg-day, and Screening Dose: 0.0002 mg/kg-day.30-Mar-07 |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | MW5084200 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 독성 | LD50 in male mice, rats (mg/kg): 45, 78 i.v.103, 115 s.c.200, 145 orally (Tadokoro) |
| 관세 코드 | 2922492050 |
| 위험 문구(R) | 61-25-36/37/38-42/43-20/21/22 |
| 위험 표시 | T,Xn |
| 안전 문구(S) | 53-22-36/37/39-45-52-36-26 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 3 Oral |
| 기존화학 물질 | KE-01454 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
Baclofen may be used as a pharmaceutical secondary reference standard for the determination of the analyte in plasma samples by liquid chromatography tandem mass spectrometry and tablet formulations by UV spectroscopy, respectively.
일반 설명
Odorless or practically odorless white to off-white crystalline powder.