(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 261159
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: C(=C\c1cc(c(cc1)O)OC)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(c(c1)OC)O)/C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-10-5-7(2-3-9(10)13)4-8(6-12)11(14)15/h2-5,13H,1H3,(H,14,15)/b8-4-
• InChIKey: VBHMEVXDNSXEME-YWEYNIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD00089554
• PubChem SID: 164317069
• PubChem CID: 720881

CALCULATED PROPERTIES

• Acid pKa: 1.5767949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8956217
• LogD (pH = 7.4): -2.051805
• Log P: 1.4867083
• Molar Refractivity: 56.5576 cm^3
• Polarizability: 21.064875 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%