Basic information
- CAS
1824-69-7- Standard SMILES
O=C1CNC(c2ccccc2)c2cc(Cl)ccc2N1- InChIKey
GYQOYYFIHYKFEO-UHFFFAOYSA-N- Molecular formula
- C15H13ClN2O
- Average molar mass
- 272.73 g/mol
- Monoisotopic mass
- 272.0716407
Names & identifiers
- Preferred name
- 1-Demethyl-4,5-dihydrodiazepam
- IUPAC
- 7-chloro-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
- English name
- 7-Chloro-1,3,4,5-tetrahydro-5-phenyl-2H-1,4-benzodiazepin-2-one
- Molecular formula
- C15H13ClN2O
- Molecular weight
- 272.73
Names & synonyms
1824-69-71-Demethyl-4,5-dihydrodiazepam7-Chloro-1,3,4,5-tetrahydro-5-phenyl-2H-1,4-benzodiazepin-2-oneNSC 46079UNII-BI385574RGBRN 0753609BI385574RGNSC-460791,3,4,5-Tetrahydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one2H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-5-phenyl-2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-5-phenyl-5-24-04-00149 (Beilstein Handbook Reference)
Show more names
Ro-5-21817-Chloro-5-phenyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one
2H-1,4-BENZODIAZEPIN-2-ONE, 7-CHLORO-5-PHENYL-1,3,4,5-TETRAHYDRO-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-2-one7-CHLORO-2-OXO-5-PHENYL-1,2,4,5-TETRAHYDRO-3H-1,4-BENZODIAZEPINE7-CHLORO-4,5-DIHYDRO-5-PHENYL-1H-BENZO(E)(1,4)DIAZEPIN-2(3H)-ONE7-CHLORO-4,5-DIHYDRO-5-PHENYL-3H-1,4-BENZODIAZEPIN-2(1H)-ONE7-CHLORO-5-PHENYL-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-2-ONERefChem:755702H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-5-phenyl-(8CI)
Database identifiers
- CAS
1824-69-7- PubChem CID
- 15764
- DTXSID
DTXSID101306474- UNII
- BI385574RG
- Nikkaji
- J41.264C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Melting point
- 184.5 · 184.5-185.5 °C
- Boiling point
- 440.8 · 440.8±45.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- 13.22 · 13.22±0.40(Predicted)
- FDA UNII
- 385574 RG · BI385574RG
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Pharmaffiliates Analytics and Synthetics P. Ltd[email protected]
Related reactions
2 records
Compound notes
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