6-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811673
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1cc(ccc1c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-12-6-4-9(7-13(12)19-2)11-5-3-10(8-15-11)14(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: HXCROKINVGYOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3,4-DIMETHOXYPHENYL)PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 887976-58-1

CALCULATED PROPERTIES

• Acid pKa: 3.9289746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37104404
• LogD (pH = 7.4): -1.1561977
• Log P: 1.7897288
• Molar Refractivity: 68.8479 cm^3
• Polarizability: 27.738407 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%