3-[(3-methoxyphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85402
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N(c1cc(ccc1)OC)C(=O)/C=C/C(=O)O
• Canonical SMILES: COc1cccc(c1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)
• InChIKey: CXOUTHKBZTXXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(3-methoxyanilino)-4-oxobut-2-enoic acid; 3-[(3-methoxyphenyl)carbamoyl]prop-2-enoic acid

Database IDs

• CAS Number: 306935-71-7
• MDL Number: MFCD00020469
• PubChem SID: 162072518
• PubChem CID: 5339138

CALCULATED PROPERTIES

• Acid pKa: 2.901365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3158668
• LogD (pH = 7.4): -2.2494786
• Log P: 1.2357163
• Molar Refractivity: 59.3475 cm^3
• Polarizability: 21.730013 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%