2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 246729
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c12C(=O)NCCNc1cccc2
• Canonical SMILES: O=C1NCCNc2c1cccc2
• InChI: InChI=1S/C9H10N2O/c12-9-7-3-1-2-4-8(7)10-5-6-11-9/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: WCNVOWWRJIZZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one; 1,2,3,4-tetrahydrobenzo(e)(1,4)diazepin-5-one

Database IDs

• CAS Number: 28544-83-4
• MDL Number: MFCD09832126
• PubChem SID: 164302639
• PubChem CID: 13703324

CALCULATED PROPERTIES

• Acid pKa: 15.346016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9981643
• LogD (pH = 7.4): 0.99880713
• Log P: 0.99881536
• Molar Refractivity: 48.2579 cm^3
• Polarizability: 17.255835 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%; 95+%