3-(pyridin-3-yl)but-2-enoic acid

• ChemBase ID: 237533
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=C(\c1cnccc1)/C)/C(=O)O
• Canonical SMILES: OC(=O)/C=C(/c1cccnc1)\C
• InChI: InChI=1S/C9H9NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)
• InChIKey: GOLCTEOANVBMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)but-2-enoic acid
• IUPAC Traditional name: 3-(pyridin-3-yl)but-2-enoic acid
• Synonyms: 3-(pyridin-3-yl)but-2-enoic acid

Database IDs

• MDL Number: MFCD11172846
• PubChem SID: 164293443
• PubChem CID: 14444182

CALCULATED PROPERTIES

• Acid pKa: 3.9688003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1412192
• LogD (pH = 7.4): -1.7921069
• Log P: 0.38966554
• Molar Refractivity: 45.185 cm^3
• Polarizability: 17.138842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%