3,3-dimethyl-4-phenylazetidin-2-one

• ChemBase ID: 285251
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(C(=O)NC1c1ccccc1)(C)C
• Canonical SMILES: O=C1NC(C1(C)C)c1ccccc1
• InChI: InChI=1S/C11H13NO/c1-11(2)9(12-10(11)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)
• InChIKey: BURORIWFPNUAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00749198
• PubChem SID: 180670782
• PubChem CID: 2754218

CALCULATED PROPERTIES

• Acid pKa: 12.773763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0149703
• LogD (pH = 7.4): 2.0149686
• Log P: 2.0149703
• Molar Refractivity: 50.8612 cm^3
• Polarizability: 20.01374 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%