3-methyl-4-phenylazetidin-2-one

• ChemBase ID: 284162
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1C(=O)C(C1c1ccccc1)C
• Canonical SMILES: CC1C(=O)NC1c1ccccc1
• InChI: InChI=1S/C10H11NO/c1-7-9(11-10(7)12)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)
• InChIKey: NTBKASWPIFDNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenylazetidin-2-one
• IUPAC Traditional name: 3-methyl-4-phenylazetidin-2-one
• Synonyms: 3-methyl-4-phenylazetidin-2-one

Database IDs

• MDL Number: MFCD20502085
• PubChem SID: 180669693
• PubChem CID: 13000003

CALCULATED PROPERTIES

• Acid pKa: 12.93919
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.458956
• LogD (pH = 7.4): 1.4589548
• Log P: 1.458956
• Molar Refractivity: 46.3602 cm^3
• Polarizability: 18.169918 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%