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

• ChemBase ID: 241348
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(/C=C/c1cc(cnc1)C)O
• Canonical SMILES: OC(=O)/C=C/c1cncc(c1)C
• InChI: InChI=1S/C9H9NO2/c1-7-4-8(6-10-5-7)2-3-9(11)12/h2-6H,1H3,(H,11,12)
• InChIKey: SUGXXVWXQDDZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18206283
• PubChem SID: 164297258
• PubChem CID: 19995965

CALCULATED PROPERTIES

• Acid pKa: 4.092248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16360334
• LogD (pH = 7.4): -1.3856937
• Log P: 0.36197805
• Molar Refractivity: 45.9442 cm^3
• Polarizability: 17.064335 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%