3-(2H3)methyl(2H3)pyridine-4-carboxylic acid

• ChemBase ID: 174029
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cncc(c1C(=O)O)C
• 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-(^2H₃)methyl(^2H₃)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(^2H₃)methyl(^2H₃)pyridine-4-carboxylic acid
• Synonyms: 3-Methyl-4-pyridinecarboxylic Acid-d6; 5-Methylisonicotinic Acid-d6; 3-Methyl Isonicotinic Acid-d6

Database IDs

• PubChem SID: 164229939
• PubChem CID: 71750482

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: 13.642827 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323317

A labelled 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

• Zeilinger, S., et al.: J. Biol. Chem., 271, 25624 (1996)
• Panagiotou, G., et al.: J. Biotechnol., 118, 304 (1996)