3-(5-methoxypyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 248355
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(/C=C/c1cc(cnc1)OC)O
• Canonical SMILES: COc1cncc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-13-8-4-7(5-10-6-8)2-3-9(11)12/h2-6H,1H3,(H,11,12)
• InChIKey: MSXLMJSPKJQXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxypyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-methoxypyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(5-methoxypyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD20655053
• PubChem SID: 164304265
• PubChem CID: 14444165

CALCULATED PROPERTIES

• Acid pKa: 3.6469245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8679766
• LogD (pH = 7.4): -2.4421115
• Log P: -0.09665203
• Molar Refractivity: 47.3662 cm^3
• Polarizability: 17.845194 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.162

Product Information

• Purity: 95%