7-bromo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 113135
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: c12C(=NCC(=O)Nc1ccc(c2)Br)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1
• InChI: InChI=1S/C15H11BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
• InChIKey: ATCCWKYKHCKDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Bromo-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one

Database IDs

• CAS Number: 2894-61-3
• MDL Number: MFCD00433892
• PubChem SID: 162098538
• PubChem CID: 76167

CALCULATED PROPERTIES

• Acid pKa: 12.289701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3758285
• LogD (pH = 7.4): 3.3767118
• Log P: 3.3767285
• Molar Refractivity: 79.514 cm^3
• Polarizability: 29.348959 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.118

Product Information

• Purity: 95+%