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

• ChemBase ID: 113096
• Molecular Formular: C15H13BrN2O
• Molecular Mass: 317.18052
• Monoisotopic Mass: 316.02112505
• SMILES: c12C(NCC(=O)Nc1ccc(c2)Br)c1ccccc1
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)Br)c1ccccc1
• InChI: InChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
• InChIKey: OHKBVRBTRGJEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17972-72-4
• MDL Number: MFCD00524978
• PubChem SID: 162098300
• PubChem CID: 2769705

CALCULATED PROPERTIES

• Log P: 3.0236268
• Molar Refractivity: 79.5155 cm^3
• Polarizability: 30.14331 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.972201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.259754
• LogD (pH = 7.4): 2.9980428

PROPERTIES

Physical Property

• Partition Coefficient: 3.242

Product Information

• Purity: 95+%