3-[(4-acetylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 27584
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)
• InChIKey: HLGOIZJQTLJRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-acetylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-(4-Acetylanilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00440810
• PubChem SID: 160990891
• PubChem CID: 577708

CALCULATED PROPERTIES

• Acid pKa: 3.8920739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0198696
• LogD (pH = 7.4): -2.624202
• Log P: 0.59346646
• Molar Refractivity: 62.2171 cm^3
• Polarizability: 23.193508 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%