methyl 3-(3-oxobutanamido)benzoate

• ChemBase ID: 265608
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(CC(=O)C)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)CC(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)6-11(15)13-10-5-3-4-9(7-10)12(16)17-2/h3-5,7H,6H2,1-2H3,(H,13,15)
• InChIKey: FTPPKVDTLLENPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-oxobutanamido)benzoate
• IUPAC Traditional name: methyl 3-(3-oxobutanamido)benzoate
• Synonyms: methyl 3-(3-oxobutanamido)benzoate

Database IDs

• MDL Number: MFCD09804436
• PubChem SID: 164321518
• PubChem CID: 18071601

CALCULATED PROPERTIES

• Acid pKa: 10.503314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4362828
• LogD (pH = 7.4): 1.4359452
• Log P: 1.4362872
• Molar Refractivity: 62.8415 cm^3
• Polarizability: 23.428806 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%