(2Z)-3-[(4-methylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 101911
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(/C=C\C(=O)O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)/C=C\C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-
• InChIKey: VLWFSWMZGGZHGD-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-methylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-methylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-oxo-4-(4-toluidino)but-2-enoic acid

Database IDs

• CAS Number: 37904-03-3
• MDL Number: MFCD00020480
• PubChem SID: 162088566
• PubChem CID: 5356452

CALCULATED PROPERTIES

• Acid pKa: 3.2530012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32055652
• LogD (pH = 7.4): -1.5288312
• Log P: 1.906809
• Molar Refractivity: 57.9255 cm^3
• Polarizability: 20.94335 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%