(2E)-3-[(4-acetylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 27583
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: C(=O)(/C=C/C(=O)O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)/C=C/C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H11NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6+
• InChIKey: CWSPWHGWDJSNIB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-acetylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(4-acetylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Acetylanilino)-4-oxo-2-butenoic acid

Database IDs

• CAS Number: 24870-12-0
• MDL Number: MFCD00174964
• PubChem SID: 160990890
• PubChem CID: 708611

CALCULATED PROPERTIES

• Acid pKa: 3.2427135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2860444
• LogD (pH = 7.4): -2.486585
• Log P: 0.9510351
• Molar Refractivity: 63.2871 cm^3
• Polarizability: 22.944818 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 209 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%