(2E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 231247
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N#CCOc1c(cc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: N#CCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,7H2,1H3,(H,14,15)/b5-3+
• InChIKey: OMDFXXAQWPQRQG-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
• Synonyms: 3-(4-Cyanomethoxy-3-methoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD02256129
• PubChem SID: 164287157
• PubChem CID: 2168687

CALCULATED PROPERTIES

• Acid pKa: 3.3936274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7369905
• LogD (pH = 7.4): -2.0478415
• Log P: 1.3566759
• Molar Refractivity: 61.0502 cm^3
• Polarizability: 22.962296 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%