4-(prop-2-enamido)benzoic acid

• ChemBase ID: 259212
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=O)(c1ccc(NC(=O)C=C)cc1)O
• Canonical SMILES: C=CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h2-6H,1H2,(H,11,12)(H,13,14)
• InChIKey: MNIDYHCRWJBKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-enamido)benzoic acid
• IUPAC Traditional name: 4-(prop-2-enamido)benzoic acid
• Synonyms: 4-(prop-2-enamido)benzoic acid

Database IDs

• MDL Number: MFCD00584317
• PubChem SID: 164315122
• PubChem CID: 84866

CALCULATED PROPERTIES

• Acid pKa: 4.1550946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26355883
• LogD (pH = 7.4): -1.4386705
• Log P: 1.6248322
• Molar Refractivity: 52.8249 cm^3
• Polarizability: 19.15603 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%