N-(2,3-dimethylphenyl)-3-oxobutanamide

• ChemBase ID: 232652
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8-5-4-6-11(10(8)3)13-12(15)7-9(2)14/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: JLBRPUWVDHSZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-3-oxobutanamide
• Synonyms: N-(2,3-dimethylphenyl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD00026247
• PubChem SID: 164288562
• PubChem CID: 296091

CALCULATED PROPERTIES

• Acid pKa: 10.836424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.459651
• LogD (pH = 7.4): 2.459494
• Log P: 2.459653
• Molar Refractivity: 60.8986 cm^3
• Polarizability: 22.490898 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%