CAS 59468-90-5 1'-Hydroxymidazolam (HCID 107917)

기본 정보

CAS: 59468-90-5
표준 SMILES: OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: QHSMEGADRFZVNE-UHFFFAOYSA-N
분자식: C18H13ClFN3O
평균 분자량: 341.8 g/mol
단동위원소 질량: 341.0731179

개요

1-hydroxymidazolam is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is an imidazobenzodiazepine, an aromatic primary alcohol, an organochlorine compound and a member of monofluorobenzenes. It is functionally related to a midazolam.

이름 및 식별자

우선 이름: 1'-Hydroxymidazolam
IUPAC: [8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol
영어명: 1'-HYDROXYMIDAZOLAM
분자식: C18H13ClFN3O
분자량: 341.77

이름 및 동의어

1'-hydroxymidazolam1-Hydroxymidazolam59468-90-5alpha-Hydroxymidazolam1-Hydroxymethylmidazolam1-OH-MdzDTXSID50208175E5142BN92Z1'--HYDROXYMIDAZOLAM8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanolCHEBI:145330RO-21-6347

이름 더 보기

α-HydroxymidazolamA-HYDROXYMIDAZOLAM1Hydroxymidazolame1-HYDROXY MIDAZOLAMMidazolam Impurity 1Midazolam Impurity 12

8-Chloro-6-(2-fluorophenyl)-4H-imidazo(1,5-a)(1,4)benzodiazepine-1-methanol4H-Imidazo(1,5-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-(2-fluorophenyl)-RefChem:433186DTXCID701306661'-Hydroxy Midazolam[8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanolALPHA-HYDROXY-MIDAZOLAMRo 21-6347

데이터베이스 식별자

CAS: 59468-90-5
PubChem CID: 107917
DTXSID: DTXSID50208175
ChEMBL: CHEMBL1188

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 50.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 24
형식 전하: 0
복잡도: 491

물리화학적 성질

녹는점: 264 · 264-266oC
끓는 점: 540.6 · 540.6±60.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
인화점: 9 ℃ · 9℃
저장 조건: 2 · 2-8°C
용해도: 2 mg/ml; · DMF: 2 mg/ml; DMSO: 1 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 13.59 · 13.59±0.10(Predicted)
색상: 흰색 또는 황백색
주요 응용: 임상 시험
InChI: 1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
InChIKey: QHSMEGADRFZVNE-UHFFFAOYSA-N
SMILES: OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4-n12

화학적 성질

White Solid

안전 및 규제

유해성 정보

Regulatory Information4H-Imidazo1,5-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-fluorophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
risk_code: 11-23/24/25-39/23/24/25
hazard_code: F,T
safety_code: 7-16-36/37-45
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Metabolism/Metabolites1'-Hydroxymidazolam is a known human metabolite of midazolam.

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야

개요1''-hydroxy Midazolam is the major metabolite of the anesthetic, midazolam. It is produced rapidly by the actions of hepatic cytochrome P450 3A and has been shown to be equipotent to midazolam.

용도CYP3A4 metabolite of midazolam

화합물 노트

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