N-(3-methylphenyl)-3-oxobutanamide

• ChemBase ID: 230781
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=O)(CC(=O)C)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CC(=O)C
• InChI: InChI=1S/C11H13NO2/c1-8-4-3-5-10(6-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: MFAHORNLUJVSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-oxobutanamide
• Synonyms: 3-Oxo-N-m-tolyl-butyramide

Database IDs

• CAS Number: 25233-46-9
• MDL Number: MFCD00085869
• PubChem SID: 164286691
• PubChem CID: 296092

CALCULATED PROPERTIES

• Acid pKa: 10.812909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9462295
• LogD (pH = 7.4): 1.9460639
• Log P: 1.9462315
• Molar Refractivity: 55.8574 cm^3
• Polarizability: 20.726929 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%