(2E)-3-(4-carbamoylphenyl)prop-2-enoic acid

• ChemBase ID: 254798
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=O)(c1ccc(/C=C/C(=O)O)cc1)N
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H9NO3/c11-10(14)8-4-1-7(2-5-8)3-6-9(12)13/h1-6H,(H2,11,14)(H,12,13)/b6-3+
• InChIKey: CEIVMXMPBABKGI-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-carbamoylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-carbamoylphenyl)prop-2-enoic acid
• Synonyms: 3-[4-(aminocarbonyl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD09863380
• PubChem SID: 164310708
• PubChem CID: 28810191

CALCULATED PROPERTIES

• Acid pKa: 3.9144542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60504335
• LogD (pH = 7.4): -2.219339
• Log P: 0.9867266
• Molar Refractivity: 52.1383 cm^3
• Polarizability: 19.05392 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%