N-methyl-3-oxobutanamide

• ChemBase ID: 251308
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(C(=O)NC)C(=O)C
• Canonical SMILES: CNC(=O)CC(=O)C
• InChI: InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
• InChIKey: ATWLCPHWYPSRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-oxobutanamide
• IUPAC Traditional name: N-methyl-3-oxobutanamide
• Synonyms: N-methyl-3-oxobutanamide

Database IDs

• CAS Number: 20306-75-6
• MDL Number: MFCD00044026
• PubChem SID: 164307218
• PubChem CID: 88483

CALCULATED PROPERTIES

• Acid pKa: 10.851882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58476025
• LogD (pH = 7.4): -0.5849116
• Log P: -0.5847583
• Molar Refractivity: 29.2578 cm^3
• Polarizability: 11.2685585 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3 - 5°C
• Hydrophobicity(logP): -1.053

Product Information

• Purity: 95%