5-(2-ethylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 862543
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(C(=O)O)cc(c2c(CC)cccc2)cnc1
• Canonical SMILES: CCc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO2/c1-2-10-5-3-4-6-13(10)11-7-12(14(16)17)9-15-8-11/h3-9H,2H2,1H3,(H,16,17)
• InChIKey: VVVQVELYTGPXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-ethylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-ethylphenyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.975838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2468619
• LogD (pH = 7.4): -0.2732449
• Log P: 2.6264153
• Molar Refractivity: 65.9357 cm^3
• Polarizability: 26.327305 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.66
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3