2-(6-methylpyridin-2-yl)acetic acid

• ChemBase ID: 174159
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cc(nc(c1)CC(=O)O)C
• Canonical SMILES: Cc1cccc(n1)CC(=O)O
• InChI: InChI=1S/C8H9NO2/c1-6-3-2-4-7(9-6)5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: UDZGMJHDNLXBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (6-methylpyridin-2-yl)acetic acid
• Synonyms: 6-Methyl-2-pyridineacetic Acid

Database IDs

• CAS Number: 92917-49-2
• PubChem SID: 164230069
• PubChem CID: 22165212

CALCULATED PROPERTIES

• Acid pKa: 3.6156552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79849195
• LogD (pH = 7.4): -2.244414
• Log P: -0.5296732
• Molar Refractivity: 39.4282 cm^3
• Polarizability: 15.402462 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326155

A lupine alkaloid. A derivative of 4-oxo-3-(2-pyridyl)pyridocoline. A Demerol analogue.

REFERENCES

• Burger, A., et al.: Med. Chem., 1, 36 (1951)