Basic information
- CAS
30896-65-2- Standard SMILES
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[N+]([O-])C2- InChIKey
WHYAIKHHRCPZBI-UHFFFAOYSA-N- Molecular formula
- C17H13ClN4O
- Average molar mass
- 324.8 g/mol
- Monoisotopic mass
- 324.07778872
Names & identifiers
- Preferred name
- 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-methyl-6-phenyl-, 5-oxide
- IUPAC
- 8-chloro-1-methyl-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
- English name
- Alprazolam 5-Oxide
- Molecular formula
- C17H13ClN4O
- Molecular weight
- 324.76
Names & synonyms
30896-65-28-Chloro-1-methyl-6-phenyl-4H-5lambda(5)-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-5-olDTXSID101849014H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-methyl-6-phenyl-, 5-oxide4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-, 5-oxideRefChem:1071754DTXCID10107392Alprazolam 5-OxideNSC 303007NSC303007NSC-3030078-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine 5-Oxide
Show more names
NSC 30300Alprazolam Impurity 12Alprazolam 5-Oxide USP/EP/BP
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine,8-chloro-1-methyl-6-phenyl-, 5-oxide8-chloro-1-methyl-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-iumAlprazolam 5-Oxide (1mg/ml in Acetonitrile)Alprazolam Impurity 28V4Y8DX3LMPCHEMBL346048SCHEMBL11700267WHYAIKHHRCPZBI-UHFFFAOYSA-N
Database identifiers
- CAS
30896-65-2- PubChem CID
- 327554
- DTXSID
DTXSID10184901- ChEMBL
CHEMBL346048- UNII
- V4Y8DX3LMP
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 59.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 479
Physicochemical properties
- Melting point
- 275 · 275-278 °C
- Boiling point
- 587.2 · 587.2±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- solubility
- soluble in Chloroform, Methanol
- form
- Solid
- pka
- 1.19 · 1.19±0.40(Predicted)
- color
- White
- CAS DataBase Reference
- 30896 · 30896-65-2
- FDA UNII
- 4 Y8DX3LMP · V4Y8DX3LMP
Chemistry & industry
Applications
UsesA metabolite of Alprazolam (A575650).
Related reactions
2 records
Compound notes
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