3-methylpyridine-4-carboxylic acid

• ChemBase ID: 18498
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(c1c(cncc1)C)O
• Canonical SMILES: OC(=O)c1ccncc1C
• InChI: InChI=1S/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: OSMAGAVKVRGYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methylpyridine-4-carboxylic acid
• Synonyms: 3-Methyl-isonicotinic acid; 3-Methylisonicotinic acid; 3-Methyl-4-pyridinecarboxylic Acid; 5-Methylisonicotinic Acid; 3-Methyl Isonicotinic Acid

Database IDs

• CAS Number: 4021-12-9
• MDL Number: MFCD00128870
• PubChem SID: 160981805
• PubChem CID: 1502003

CALCULATED PROPERTIES

• Acid pKa: 2.5499928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1111146
• LogD (pH = 7.4): -2.4609857
• Log P: 0.39110956
• Molar Refractivity: 36.1985 cm^3
• Polarizability: 13.549329 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - M323315

An Isonicotinic Acid (I821760) derivative. Used in the preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors for prevention and/or treatment of neurodegenerative disease.

REFERENCES

• Bjoerkhem, I., et al.: Lipids, 42, 5 (2007)
• Almeida, D., et al.: Int. J. Antimicrob. Agents, 32, 139 (2007)