1-(3-acetylphenyl)-3,3-dimethylazetidin-2-one

• ChemBase ID: 42163
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1(C(=O)C(C1)(C)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C1N(CC1(C)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-9(15)10-5-4-6-11(7-10)14-8-13(2,3)12(14)16/h4-7H,8H2,1-3H3
• InChIKey: DRMPHEAXNKBGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-3,3-dimethylazetidin-2-one
• IUPAC Traditional name: 1-(3-acetylphenyl)-3,3-dimethylazetidin-2-one
• Synonyms: 1-(3-Acetylphenyl)-3,3-dimethyl-2-azetanone

Database IDs

• MDL Number: MFCD02570851
• PubChem SID: 162046926
• PubChem CID: 2764300

CALCULATED PROPERTIES

• Acid pKa: 15.98075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6700121
• LogD (pH = 7.4): 1.6700121
• Log P: 1.6700121
• Molar Refractivity: 61.6555 cm^3
• Polarizability: 23.7349 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%