2-[(2H4)pyridin-3-yl](2H2)acetic acid

• ChemBase ID: 177170
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cncc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccnc1
• InChI: InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
• InChIKey: WGNUNYPERJMVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₄)pyridin-3-yl](^2H₂)acetic acid
• IUPAC Traditional name: (^2H₄)pyridin-3-yl(^2H₂)acetic acid
• Synonyms: 3-Pyridineacetic Acid-d6; 2-(3-Pyridyl)acetic Acid-d6; 2-(Pyridin-3-yl)acetic Acid-d6; 3-Carboxymethylpyridine-d6; Coletin-d6; Lessterol-d6; Lioxone-d6; Minedil-d6; Piristerol-d6; 3-Pyridylacetic Acid-d6

Database IDs

• CAS Number: 1190005-72-1
• PubChem SID: 164233080
• PubChem CID: 46782826

CALCULATED PROPERTIES

• Acid pKa: 3.6136642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1818379
• LogD (pH = 7.4): -2.749379
• Log P: -0.59330404
• Molar Refractivity: 35.2087 cm^3
• Polarizability: 13.668425 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P991762

Labelled analogue of 3-Pyridylacetic Acid, a metabolite of Nicotine (N412420). 3-Pyridylacetic Acid is an antilipemic.

REFERENCES

• Baer, T.A., et al.: J. Med. Chem., 16, 85 (1973)
• Kyerematen, G. A., et al.: Drug Metab. Dispos., 16, 125 (1988).