methyl 4-(3-oxobutanamido)benzoate

• ChemBase ID: 39678
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(CC(=O)C)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
• InChIKey: RRXPQXHSMOPJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-oxobutanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-oxobutanamido)benzoate
• Synonyms: Methyl 4-(acetoacetylamino)benzenecarboxylate

Database IDs

• CAS Number: 67093-75-8
• MDL Number: MFCD00231303
• PubChem SID: 161002985
• PubChem CID: 737263

CALCULATED PROPERTIES

• Acid pKa: 10.5901985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4362836
• LogD (pH = 7.4): 1.4360071
• Log P: 1.4362872
• Molar Refractivity: 62.8415 cm^3
• Polarizability: 23.42869 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%