Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
alpha-Hydroxytriazolam
1HydroxyTriazolam · α-Hydroxytriazolam · A-hydroxytriazolam · ALPHA-HYDROXYTRIAZOLAM · 1-Hydroxymethyltriazolam · α-hydroxy Triazolam (CRM) · α-Hydroxytriazolam solution · alpha-Hydroxytriazolam solution
식별자 및 물리적 특성
| CAS No. | 37115-45-0 |
|---|---|
| 분자식 | C17H12Cl2N4O |
| 평균 분자량 | 359.2 g/mol |
| 단동위원소 질량 | 358.0388164 g/mol |
| SMILES | OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 |
| InChIKey | BHUYWUDMVCLHND-UHFFFAOYSA-N |
| PubChem CID | 1963 |
| ChEMBL | CHEMBL3246753 |
| ChEBI | CHEBI:166535 |
| EC No. | 636-834-2 |
| DTXSID | DTXSID50958284 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 63.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 491 |
| Kovats Retention Index | 3020 |
| 녹는점 | 239-241°C |
| 끓는 점 | 581.7±60.0 °C(Predicted) |
| 밀도 | 1.54±0.1 g/cm3(Predicted) |
| 인화점 | 9℃ |
| 저장 조건 | Controlled Substance, -20°C Freezer |
| 용해도 | DMF(약간 용해됨), DMSO(약간 용해됨) |
| 물리적 상태 | 백색 고체. |
| pKa(산도 계수) | 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 |
화학적 성질
Light Green Solid
안전 및 규제
| GHS 분류 | WarningH302 (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. |
|---|---|
| 규제 정보 | 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. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Repr. 2 (97.5%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN1230 - class 3 - PG 2 - Methanol, solution |
| 위험 문구(R) | 20/21/22-63-39/23/24/25-23/24/25-11 |
| 위험 표시 | Xn,T,F |
| 안전 문구(S) | 22-36-45-36/37-16-7 |
| 위험 등급 | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
A metabolite of Triazolam (T767380).