2-methoxy-3-methylpyridine-4-carboxylic acid

• ChemBase ID: 798884
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: OC(=O)c1c(c(ncc1)OC)C
• Canonical SMILES: COc1nccc(c1C)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-9-7(5)12-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: KFDYCRPBLIHWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-methoxy-3-methylpyridine-4-carboxylic acid
• Synonyms: 2-methoxy-3-methylisonicotinic acid

Database IDs

• CAS Number: 1211581-22-4

CALCULATED PROPERTIES

• Acid pKa: 3.3945475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.736275
• LogD (pH = 7.4): -2.042694
• Log P: 1.363364
• Molar Refractivity: 42.9752 cm^3
• Polarizability: 16.104742 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%