alpha-Hydroxytriazolam

HCID 1963CAS 37115-45-0

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

alpha-Hydroxytriazolam37115-45-01-Hydroxymethyltriazolam[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanolJ53Y2M2SAH4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-DTXSID50958284(8-chloro-6-(2-chlorophenyl)-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-1-yl)methanolRefChem:555758DTXCID50908507636-834-21'-Hydroxy Triazolam
Show more names
1HydroxyTriazolamα-HydroxytriazolamA-hydroxytriazolamα-hydroxy Triazolam (CRM)α-Hydroxytriazolam solutionα-Hydroxytriazolam solutionalpha-Hydroxytriazolam solutionALPHA-HYDROXYTRIAZOLAM,100/MLINMETHANOL
1'-hydroxytriazolam1'-Hydroxy Triazolam (1.0 mg/mL in DMSO)?-hydroxy Triazolam1-Hydroxy Triazolam.alpha.-hydroxy-triazolamUNII-J53Y2M2SAHorb3143450.ALPHA.-HYDROXYTRIAZOLAM

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

Experimental & physicochemical properties

Kovats Retention Index3020

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)

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 1 item

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 CategoriesAcute Tox. 4 (100%);Acute Tox. 4 (100%);Acute Tox. 4 (100%);Repr. 2 (97.5%)

Regulatory information

Regulatory Information · 1 item

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

Chemistry & industry

Pharmacology

Metabolism/MetabolitesAlpha-Hydroxytriazolam is a known human metabolite of triazolam.
Tissue LocationsKidney;Liver
Cellular LocationsCytoplasm;Membrane

Applications

UsesA metabolite of Triazolam (T767380).

Suppliers4 total

贵州迪大科技有限责任公司0851-8475-2296 18096062265 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]

Additional notes

DefinitionChEBI: Alpha-Hydroxytriazolam is a triazolobenzodiazepine.

Related reactions

10 records

Linked notes

Loading…