6-(2,6-dimethoxyphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811532
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1c(cccc1c1c(cccc1OC)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1c1cccc(n1)C(=O)O)OC
• InChI: InChI=1S/C14H13NO4/c1-18-11-7-4-8-12(19-2)13(11)9-5-3-6-10(15-9)14(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: UJTNWQOJNADMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethoxyphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,6-dimethoxyphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2,6-DIMETHOXYPHENYL)PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Log P: 2.5167398
• Molar Refractivity: 68.4759 cm^3
• Polarizability: 27.751478 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8154004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6393671
• LogD (pH = 7.4): -0.81856173

PROPERTIES

Product Information

• Purity: 98%