ethyl 4-(3-oxobutanamido)benzoate

• ChemBase ID: 58789
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C13H15NO4/c1-3-18-13(17)10-4-6-11(7-5-10)14-12(16)8-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16)
• InChIKey: WGVWLSNSCLVHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-oxobutanamido)benzoate
• IUPAC Traditional name: ethyl 4-(3-oxobutanamido)benzoate
• Synonyms: Ethyl 4-(acetoacetylamino)benzoate

Database IDs

• CAS Number: 30764-23-9
• MDL Number: MFCD00435460
• PubChem SID: 162063552
• PubChem CID: 285611

CALCULATED PROPERTIES

• Acid pKa: 10.589897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7930915
• LogD (pH = 7.4): 1.792815
• Log P: 1.7930951
• Molar Refractivity: 67.5901 cm^3
• Polarizability: 25.259918 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false