4-(prop-2-enamidomethyl)benzoic acid

• ChemBase ID: 261886
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(c1ccc(CNC(=O)C=C)cc1)O
• Canonical SMILES: C=CC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)
• InChIKey: VENMKKYKKJTETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947220
• PubChem SID: 164317796
• PubChem CID: 24707669

CALCULATED PROPERTIES

• Acid pKa: 4.0655665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11524287
• LogD (pH = 7.4): -1.7887341
• Log P: 1.3317368
• Molar Refractivity: 55.8791 cm^3
• Polarizability: 20.997818 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%