N-(4-methylphenyl)-3-oxobutanamide

• ChemBase ID: 287392
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CC(=O)CC(=O)Nc1ccc(C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC(=O)C
• InChI: InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: MJGLMEMIYDUEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-oxobutanamide
• Synonyms: 3-Oxo-N-(p-tolyl)butanamide

Database IDs

• CAS Number: 2415-85-2
• MDL Number: MFCD00043931
• PubChem SID: 180672923
• PubChem CID: 17015

CALCULATED PROPERTIES

• Acid pKa: 10.807477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9462295
• LogD (pH = 7.4): 1.9460617
• Log P: 1.9462315
• Molar Refractivity: 55.8574 cm^3
• Polarizability: 20.726515 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%