3,3,4,4-tetramethylazetidin-2-one

• ChemBase ID: 279906
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1(C(=O)NC1(C)C)(C)C
• Canonical SMILES: O=C1NC(C1(C)C)(C)C
• InChI: InChI=1S/C7H13NO/c1-6(2)5(9)8-7(6,3)4/h1-4H3,(H,8,9)
• InChIKey: GSSQLMMZAQIQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441580
• PubChem SID: 164335816
• PubChem CID: 550151

CALCULATED PROPERTIES

• Acid pKa: 14.687538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9278818
• LogD (pH = 7.4): 0.9278818
• Log P: 0.9278818
• Molar Refractivity: 35.6354 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%