5-phenyl-2,3-dihydro-1H-azepin-2-one

• ChemBase ID: 289074
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: O=C1NC=CC(=CC1)c1ccccc1
• Canonical SMILES: O=C1NC=CC(=CC1)c1ccccc1
• InChI: InChI=1S/C12H11NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H,13,14)
• InChIKey: JZAVYAUAMQHQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3-dihydro-1H-azepin-2-one
• IUPAC Traditional name: 5-phenyl-1,3-dihydroazepin-2-one
• Synonyms: 5-Phenyl-1H-azepin-2(3H)-one

Database IDs

• CAS Number: 41789-70-2
• MDL Number: MFCD14706097
• PubChem SID: 180674605
• PubChem CID: 57349874

CALCULATED PROPERTIES

• Acid pKa: 13.266115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.475484
• LogD (pH = 7.4): 1.4754834
• Log P: 1.475484
• Molar Refractivity: 57.0466 cm^3
• Polarizability: 21.4601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%