基本情報
- 標準SMILES
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2- InChIKey
BHUYWUDMVCLHND-UHFFFAOYSA-N- 分子式
- C17H12Cl2N4O
- 平均分子量
- 359.2 g/mol
- 単同位体質量
- 358.0388164
名称と識別子
- 優先名称
- alpha-Hydroxytriazolam
- IUPAC
- [8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
- 現地名
- 8-クロロ-6-(o-クロロフェニル)-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-HYDROXYTRIAZOLAM
- 分子式
- C17H12Cl2N4O
- 分子量
- 359.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
37115-45-0- PubChem CID
- 1963
- DTXSID
DTXSID50958284- ChEMBL
CHEMBL3246753- ChEBI
CHEBI:166535- UNII
- J53Y2M2SAH
- EC Number
- 636-834-2
- Nikkaji
- J435.417F
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 63.3 Ų
- 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
- 24
- 形式電荷
- 0
- 複雑度
- 491
実験および物理化学的性質
物理化学的性質
- 融点
- 239 · 239-241°C
- 沸点
- 581.7 · 581.7±60.0 °C(Predicted)
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 闪点
- 9 ℃ · 9℃
- 貯蔵温度
- -20 °C · Controlled Substance, -20°C Freezer
- 溶解性
- DMF (Slightly), DMSO (Slightly)
- 外見
- 白い固体。
- 酸解離定数(Pka)
- 12.9 · 12.90±0.10(Predicted)
- InChI
- 1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
- InChIKey
- BHUYWUDMVCLHND-UHFFFAOYSA-N
- SMILES
- OCc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4-n12
- CAS データベース
- 37115 · 37115-45-0
化学的性質
化学的特性Light Green Solid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H361 (97.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, 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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
法規制情報
Regulatory Information
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 20/21/22-63-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
- 22-36-45-36/37-16-7
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
応用分野
使用A metabolite of Triazolam (T767380).
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