7-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,3-dione

• ChemBase ID: 165712
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: N1C(=O)C(=O)NC(c2c1ccc(c2)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)C(NC(=O)C(=O)N2)c1ccccc1
• InChI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,13H,(H,17,19)(H,18,20)
• InChIKey: ZPRNOXLABKLWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,3-dione
• IUPAC Traditional name: 7-chloro-5-phenyl-4,5-dihydro-1H-1,4-benzodiazepine-2,3-dione
• Synonyms: 7-chloro-4,5-dihydro-5-phenyl-1H-1,4-Benzodiazepine-2,3-dione; 3-Dehydroxy-3-oxo-4,5-dihydro Oxazepam

Database IDs

• CAS Number: 19554-95-1
• PubChem SID: 162259845
• PubChem CID: 4196951

CALCULATED PROPERTIES

• Acid pKa: 9.621263
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7267668
• LogD (pH = 7.4): 2.7244842
• Log P: 2.726796
• Molar Refractivity: 77.077 cm^3
• Polarizability: 28.993021 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230595

A degradation product of Oxazepam (O845700). Controlled Substance.

REFERENCES

• Reif, V.D. et al.: J. Pharmac. Sci., 72, 1130 (1983)