2-[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid

• ChemBase ID: 499782
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: c1(c2ncc(CC(=O)O)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CC(=O)O)Cl
• InChI: InChI=1S/C13H11ClN2O3/c1-19-12-5-9(10(14)7-16-12)11-3-2-8(6-15-11)4-13(17)18/h2-3,5-7H,4H2,1H3,(H,17,18)
• InChIKey: QHIUNELVADPZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid
• IUPAC Traditional name: [6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]acetic acid
• Synonyms: (5'-chloro-2'-methoxy-2,4'-bipyridin-5-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7148955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21821342
• LogD (pH = 7.4): -1.13691
• Log P: 1.6738442
• Molar Refractivity: 69.3975 cm^3
• Polarizability: 28.10301 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.38
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4