5-phenylazepan-2-one

• ChemBase ID: 263399
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1(=O)NCCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)
• InChIKey: STAHPHVAVALBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylazepan-2-one
• IUPAC Traditional name: 5-phenylazepan-2-one
• Synonyms: 5-phenylazepan-2-one

Database IDs

• MDL Number: MFCD12174726
• PubChem SID: 164319309
• PubChem CID: 343883

CALCULATED PROPERTIES

• Acid pKa: 14.890789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7303507
• LogD (pH = 7.4): 1.7303511
• Log P: 1.7303511
• Molar Refractivity: 56.1035 cm^3
• Polarizability: 21.860487 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.553

Product Information

• Purity: 95%