(3Z)-4-(phenylcarbamoyl)but-3-enoic acid

• ChemBase ID: 43002
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(Nc1ccccc1)/C=C\CC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)/C=C\CC(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10(7-4-8-11(14)15)12-9-5-2-1-3-6-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-4-
• InChIKey: POGLAMTWTLZJCW-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-(phenylcarbamoyl)but-3-enoic acid
• IUPAC Traditional name: (3Z)-4-(phenylcarbamoyl)but-3-enoic acid
• Synonyms: 5-Anilino-5-oxo-3-pentenoic acid

Database IDs

• MDL Number: MFCD08056687
• PubChem SID: 162047765
• PubChem CID: 18526064

CALCULATED PROPERTIES

• Acid pKa: 4.172121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13310541
• LogD (pH = 7.4): -1.5740201
• Log P: 1.478211
• Molar Refractivity: 57.5086 cm^3
• Polarizability: 21.018694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%