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

• ChemBase ID: 816324
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c12NC(=O)C(N=C(c1cccc2)c1ccccc1)N
• Canonical SMILES: O=C1Nc2ccccc2C(=NC1N)c1ccccc1
• InChI: InChI=1S/C15H13N3O/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10/h1-9,14H,16H2,(H,17,19)
• InChIKey: GLUWBSPUUGLXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 3-AMINO-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE

Database IDs

• CAS Number: 103343-47-1

CALCULATED PROPERTIES

• Acid pKa: 11.756589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1414332
• LogD (pH = 7.4): 2.211367
• Log P: 2.2123544
• Molar Refractivity: 74.7471 cm^3
• Polarizability: 28.148874 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%