Basic information
- Standard SMILES
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2- InChIKey
BHUYWUDMVCLHND-UHFFFAOYSA-N- Molecular formula
- C17H12Cl2N4O
- Average molar mass
- 359.2 g/mol
- Monoisotopic mass
- 358.0388164
Names & identifiers
- Preferred name
- alpha-Hydroxytriazolam
- IUPAC
- [8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
- English name
- ALPHA-HYDROXYTRIAZOLAM
- Molecular formula
- C17H12Cl2N4O
- Molecular weight
- 359.21
Names & synonyms
Show more names
Database identifiers
- CAS
37115-45-0- PubChem CID
- 1963
- DTXSID
DTXSID50958284- ChEMBL
CHEMBL3246753- ChEBI
CHEBI:166535- UNII
- J53Y2M2SAH
- EC Number
- 636-834-2
- Nikkaji
- J435.417F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 491
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 239 · 239-241°C
- Boiling point
- 581.7 · 581.7±60.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- solubility
- DMF (Slightly), DMSO (Slightly)
- form
- White solid.
- 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 DataBase Reference
- 37115 · 37115-45-0
- FDA UNII
- 53 Y2M2SAH · J53Y2M2SAH
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H361
- Precautionary statements
- 201 · P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xn,T,F
- Risk Statements
- 20 · 20/21/22-63-39/23/24/25-23/24/25-11
- Safety Statements
- 22 · 22-36-45-36/37-16-7
- RIDADR
- 1230 · UN1230 - class 3 - PG 2 - Methanol, solution
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2
Safety & regulation
GHS classification
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.
Hazard information
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.
Regulatory information
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.
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 20/21/22-63-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,T,F
- safety_code
- 22-36-45-36/37-16-7
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H361
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2
- Precautionary statements
- P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
Chemistry & industry
Pharmacology
Applications
UsesA metabolite of Triazolam (T767380).
Suppliers4 total
Additional notes
DefinitionChEBI: Alpha-Hydroxytriazolam is a triazolobenzodiazepine.
Related reactions
Linked notes
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