5-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811632
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1cc(cc(c1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-18-12-4-3-9(6-13(12)19-2)10-5-11(14(16)17)8-15-7-10/h3-8H,1-2H3,(H,16,17)
• InChIKey: MKKNTDWMTBRGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3,4-DIMETHOXYPHENYL)PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 887973-42-4

CALCULATED PROPERTIES

• Acid pKa: 3.977766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.026288174
• LogD (pH = 7.4): -1.5464761
• Log P: 1.3511835
• Molar Refractivity: 69.2199 cm^3
• Polarizability: 27.736631 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%