HuagongsheHuagongshe Chemistry Print Report · For research reference only
alpha-Hydroxytriazolam
1HydroxyTriazolam · α-Hydroxytriazolam · A-hydroxytriazolam · ALPHA-HYDROXYTRIAZOLAM · 1-Hydroxymethyltriazolam · α-hydroxy Triazolam (CRM) · α-Hydroxytriazolam solution · alpha-Hydroxytriazolam solution
Identifiers & Physical Properties
| CAS No. | 37115-45-0 |
|---|---|
| Molecular formula | C17H12Cl2N4O |
| Average molar mass | 359.2 g/mol |
| Monoisotopic mass | 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 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 63.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 24 |
| Formal charge | 0 |
| Complexity | 491 |
| Kovats Retention Index | 3020 |
| Melting point | 239-241°C |
| Boiling point | 581.7±60.0 °C(Predicted) |
| Density | 1.54±0.1 g/cm3(Predicted) |
| Flash point | 9℃ |
| Storage conditions | Controlled Substance, -20°C Freezer |
| Solubility | DMF (Slightly), DMSO (Slightly) |
| Physical state | White solid. |
| pKa (acidity coefficient) | 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 DataBase Reference | 37115-45-0 |
| FDA UNII | J53Y2M2SAH |
| UNSPSC Code | 41116107 |
| NACRES | NA.77 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H361 |
| GHS precautionary statements | P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | Xn,T,F |
| Risk statements (R) | 20/21/22-63-39/23/24/25-23/24/25-11 |
| Safety statements (S) | 22-36-45-36/37-16-7 |
| UN transport number | UN1230 - class 3 - PG 2 - Methanol, solution |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2 |
Safety & Regulations
| GHS classification | 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. |
|---|---|
| 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. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Repr. 2 (97.5%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type P3 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 3 |
| UN transport number | UN1230 - class 3 - PG 2 - Methanol, solution |
| Risk statements (R) | 20/21/22-63-39/23/24/25-23/24/25-11 |
| Signal word | Warning |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | Xn,T,F |
| Safety statements (S) | 22-36-45-36/37-16-7 |
| Storage class |
Applications & Uses
Uses
A metabolite of Triazolam (T767380).