3-[(3,4-dimethoxyphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 248344
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: C(=O)(/C=C/C(=O)O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C12H13NO5/c1-17-9-4-3-8(7-10(9)18-2)13-11(14)5-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OQWBUKRQHAVFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 3-[(3,4-dimethoxyphenyl)carbamoyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD00175212
• PubChem SID: 164304254
• PubChem CID: 708841

CALCULATED PROPERTIES

• Acid pKa: 2.5789056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7479374
• LogD (pH = 7.4): -2.4297888
• Log P: 1.078045
• Molar Refractivity: 65.8107 cm^3
• Polarizability: 24.280853 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%