N-benzyl-3-oxobutanamide

• ChemBase ID: 106789
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CC(=O)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CC(=O)C)NCc1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
• InChIKey: KOHNUEXAOQRRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-oxobutanamide
• IUPAC Traditional name: N-benzyl-3-oxobutanamide
• Synonyms: ACETOACETBENZYLAMIDE; 3-Oxo-N-(phenylmethyl)butanamide; Acetoacetobenzylamide; N-Benzylacetoacetamide; NSC 60240; Benzyl Acetoacetic Amide

Database IDs

• CAS Number: 882-36-0
• PubChem SID: 162087708
• PubChem CID: 70159

CALCULATED PROPERTIES

• Acid pKa: 10.914917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1397132
• LogD (pH = 7.4): 1.1395823
• Log P: 1.1397148
• Molar Refractivity: 53.8704 cm^3
• Polarizability: 20.81239 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Powder
• Melting Point: 93-95°C

DETAILS

MP Biomedicals - 05201425

MP Biomedicals Rare Chemical collection

REFERENCES

• Sakaki, J., et al.: Chem. Pharm. Bull., 37, 2952 (1989)