2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 335725
• Molecular Formular: C14H12FNO3
• Molecular Mass: 261.2483832
• Monoisotopic Mass: 261.08012147
• SMILES: c1(c(C(=O)O)ccc(n1)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nc(C)ccc1C(=O)O)F
• InChI: InChI=1S/C14H12FNO3/c1-8-3-5-10(14(17)18)13(16-8)11-7-9(15)4-6-12(11)19-2/h3-7H,1-2H3,(H,17,18)
• InChIKey: LCQSALVDPGMPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-(5-fluoro-2-methoxyphenyl)-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2700355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76230973
• LogD (pH = 7.4): -0.7313791
• Log P: 1.7644584
• Molar Refractivity: 67.1926 cm^3
• Polarizability: 26.662132 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.98
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3