8-クロロ-6-フェニル-4H-[1,2,4]トリアゾロ[4,3-a][1,4]ベンゾジアゼピン-1-メタノール

alpha-Hydroxyalprazolam

HCID 162244

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 37115-43-8
標準SMILES: OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N
分子式: C17H13ClN4O
平均分子量: 324.8 g/mol
単同位体質量: 324.07778872

概要

Alpha-Hydroxyalprazolam is a triazolobenzodiazepine.

名称と識別子

優先名称: alpha-Hydroxyalprazolam
IUPAC: (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
現地名: 8-クロロ-6-フェニル-4H-[1,2,4]トリアゾロ[4,3-a][1,4]ベンゾジアゼピン-1-メタノール
英語名: ALPHA-HYDROXYALPRAZOLAM
分子式: C17H13ClN4O
分子量: 324.76

名称と別名

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)

名称をさらに表示

8-クロロ-6-フェニル-4H-[1,2,4]トリアゾロ[4,3-a][1,4]ベンゾジアゼピン-1-メタノールα-ヒドロキシアルプラゾラム{12-クロロ-9-フェニル-2,4,5,8-テトラアザトリシクロ[8.4.0.02,6]テトラデカ-1(14),3,5,8,10,12-ヘキサエン-3-イル}メタノール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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.9
極性表面積: 63.3 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 23
形式電荷: 0
複雑度: 454

実験および物理化学的性質

DrugsDEA NFLIS-Drug Category -> Benzodiazepines

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

物理化学的性質

融点: 129 · 129-134°C
闪点: 9 ℃ · 9℃
貯蔵温度: -20 °C · -20°C Freezer
溶解性: 20 mg/mL、透明、無色から微黄色 · 塩化メチレン: ~20 mg/mL、透明、無色から微黄色
外見: 粉
色: ホワイトからオフホワイト
主な用途: 臨床検査
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

化学的性質

化学的特性Yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

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
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Tissue LocationsKidney

Cellular LocationsCytoplasm

応用分野 · 2 件

使用A metabolite of Alprazolam, an anxiolytic

一般的な説明A 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.