6-methoxy-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 90467
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(c(ccc1OC)C(=O)O)C
• Canonical SMILES: COc1ccc(c(n1)C)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-7(9-5)12-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: FVJDKDPPYPBOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-Methoxy-2-methylpyridine-3-carboxylic acid; 3-Carboxy-6-methoxy-2-methylpyridine; 6-Methoxy-2-methylnicotinic acid

Database IDs

• PubChem SID: 162104803
• PubChem CID: 53395577

CALCULATED PROPERTIES

• Acid pKa: 3.6698587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92378515
• LogD (pH = 7.4): -2.3648622
• Log P: 0.78067595
• Molar Refractivity: 42.5255 cm^3
• Polarizability: 16.103233 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold