6-(2,4-dimethoxyphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811533
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: OC(=O)c1cccc(n1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-9-6-7-10(13(8-9)19-2)11-4-3-5-12(15-11)14(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: CVLTYMXAZYGLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dimethoxyphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,4-dimethoxyphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2,4-DIMETHOXYPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887982-90-3

CALCULATED PROPERTIES

• Acid pKa: 0.86936104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6347093
• LogD (pH = 7.4): -0.813189
• Log P: 2.5167398
• Molar Refractivity: 68.4759 cm^3
• Polarizability: 27.745588 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%