Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
N-Desmethylclozapine
NORCLOZAPINE · Desmethylclozapine · Norclozapine (ACP-104) · Normethylclozapine · N-Desmethylclozapine · Clozapine EP IMpurity C · Clozapine Impurity C（EP） · Norclozapine in methanol
식별자 및 물리적 특성
| CAS No. | 6104-71-8 |
|---|---|
| 분자식 | C17H17ClN4 |
| 평균 분자량 | 312.8 g/mol |
| 단동위원소 질량 | 312.11417422 g/mol |
| SMILES | Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2 |
| InChIKey | JNNOSTQEZICQQP-UHFFFAOYSA-N |
| PubChem CID | 135409468 |
| ChEMBL | CHEMBL845 |
| ChEBI | CHEBI:64050 |
| EC No. | 636-421-7 |
| DTXSID | DTXSID0042616 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 39.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 421 |
| 의약품 | Pharmaceuticals -> AntipsychoticsPharmaceuticals -> Metabolite of Clozapine |
| Dissociation Constants | 8.9 |
| Collision Cross Section | 173.8 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| 녹는점 | 120-125°C |
| 끓는 점 | 502.6±60.0 °C(Predicted) |
| 밀도 | 1.38±0.1 g/cm3(Predicted) |
| 인화점 | 9℃ |
| 저장 조건 | Store at RT |
| 용해도 | 클로로포름(약간 용해됨), DMSO, 메탄올(약간 용해됨) |
| 물리적 상태 | 노란색 고체. |
| pKa(산도 계수) | 8.49±0.10(Predicted) |
| 색상 | 밝은 노란색에서 노란색까지 |
| InChI | 1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2 |
| InChIKey | JNNOSTQEZICQQP-UHFFFAOYSA-N |
| SMILES | Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4 |
화학적 성질
Yellow Crystalline Solid
안전 및 규제
| GHS 분류 | WarningH302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.1%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 3249 |
| 위험 문구(R) | 20/22-36/37/38-39/23/24/25-23/24/25-11 |
| 위험 표시 | Xn,T,F |
| 안전 문구(S) | 22-36-45-36/37-16-7 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
N-Desmethylclozapine has been used as standard to quantify the clozapine plasma levels in treatment-refractory Chinese schizophrenic patients.
일반 설명
N-Desmethylclozapine is an active metabolite of Clozapine, an atypical antipsychotic drug used for treatment of schizophrenia. Clozapine is sold under the trade names Clozaril and FrazaClo in the US. This Certified Snap-N-Spike Solution is suitable for use in urine drug testing, clinical toxicology, forensic analysis, and clinical monitoring by LC-MS/MS or GC/MS.