alpha-Hydroxyalprazolam

HCID 162244

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기본 정보

CAS: 37115-43-8
표준 SMILES: OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N
분자식: C17H13ClN4O
평균 분자량: 324.8 g/mol
단동위원소 질량: 324.07778872

개요

Alpha-Hydroxyalprazolam is a triazolobenzodiazepine.

이름 및 식별자

우선 이름: alpha-Hydroxyalprazolam
IUPAC: (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
영어명: ALPHA-HYDROXYALPRAZOLAM
분자식: C17H13ClN4O
분자량: 324.76

이름 및 동의어

alpha-Hydroxyalprazolam37115-43-8V7J2Z5Y50UDTXSID601906134H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-phenyl-U-40125RefChem:555751DTXCID001131041-Hydroxy Alprazolam(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol,8-chloro-6-phenyl-1-Hydroxy Alprazolam (1.0 mg/mL in Methanol)

이름 더 보기

8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanolα-HydroxyalprazolamA-HYDROXYALPRAZOLAMα-hydroxy AlprazolamPiraxostat Impurity 27-hydroxy Alprazolam (CRM)α-hydroxy Alprazolam (CRM)alpha-Hydroxyalprazolam solutionα-hydroxyalprazolam Solution, 100ppm

UNII-V7J2Z5Y50Ualpha-Hydroxyalprazolam; -[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol, 8-chloro-6-phenyl-; 1-Hydroxyalprazolam; 1'-Hydroxyalprazolam; 6-Phenyl-8-chloro-4H-s-triazolo[4,3-a]benzodiazepine-1-methanol; U 40125beta-hydroxyalprazolam?-hydroxy Alprazolam|A-Hydroxy alprazolam?-Hydroxyalprazolam-d5.alpha.-hydroxy-alprazolam1-HYDROXYALPRAZOLAM

데이터베이스 식별자

CAS: 37115-43-8
PubChem CID: 162244
DTXSID: DTXSID60190613
ChEMBL: CHEMBL3246317
ChEBI: CHEBI:192657
UNII: V7J2Z5Y50U
EC Number: 636-833-7
Nikkaji: J400.844H

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 23
형식 전하: 0
복잡도: 454

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Benzodiazepines

Collision Cross Section173.3 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

녹는점: 129 · 129-134°C
인화점: 9 ℃ · 9℃
저장 조건: -20 °C · -20°C Freezer
용해도: 20 mg/mL, · 염화메틸렌: ~20mg/mL, 투명, 무색 ~ 희미한 노란색
물리적 상태: 가루
색상: 흰색에서 황백색까지
주요 응용: 임상 시험
InChI: 1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N
SMILES: OCc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12

화학적 성질

Yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
risk_code: 20/21/22-39/23/24/25-23/24/25-11
hazard_code: Xn,T,F
safety_code: 36-45-36/37-16-7
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

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야 · 2건

용도A metabolite of Alprazolam, an anxiolytic

일반 설명A major urinary metabolite of the benzodiazepine alprazolam. Alprazolam, commonly sold under the trade name Xanax, is a short-acting anxiolytic approved to treat panic and other anxiety disorders including generalized or social anxiety disorder. This certified Snap-N-Spike solution standard is suitable for use in LC/MS or GC/MS applications such as forensic analysis, clinical toxicology, urine drug testing, or pain prescription monitoring.