(2,3,4,5,6-13C5,2H4)pyridine-3-carboxylic acid

• ChemBase ID: 175129
• Molecular Formular: C6H5NO2
• Molecular Mass: 129.06532903
• Monoisotopic Mass: 129.05215743
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: PVNIIMVLHYAWGP-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5,6-^1^3C₅,^2H₄)pyridine-3-carboxylic acid
• IUPAC Traditional name: (2,3,4,5,6-^1^3C₅,^2H₄)pyridine-3-carboxylic acid
• Synonyms: 3-Pyridinecarboxylic Acid-13C6,d4; 3-Carboxylpyridine-13C6,d4 3-Carboxypyridine-13C6,d4; Akotin-13C6,d4; Apelagrin-13C6,d4; Niacin-13C6,d4; Niacor-13C6,d4; Niaspan-13C6,d4; Nicacid-13C6,d4; Pelonin-13C6,d4; Vitamin B3-13C6,d4; Vitamin B5-13C6,d4; Wampocap-13C6,d4; β-Pyridinecarboxylic Acid-13C6,d4; Nicotinic Acid-13C6,d4

Database IDs

• PubChem SID: 164231039
• PubChem CID: 46782475

CALCULATED PROPERTIES

• Acid pKa: 2.7856104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• Molar Refractivity: 31.1573 cm^3
• Polarizability: 11.819265 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Tan to Pale Yellow Solid
• Melting Point: 192-198°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N429251

Labelled Nicotinic acid. It is a precursor of the coenzymes NAD and NADP. Widely distributed in nature; appreciable amounts are found in liver , fish, yeast and cereal grains. Dietary deficiency is associated with pellagra. The term “niacin” has also been

REFERENCES

• Darby, W.J., et al.: Nutr. Rev., 33, 289 (1975)
• Black, A., et al.: Eur. J. Clin. Nutr., 54, 395 (1975)
• Cole, T., et al.: Br. Med. J., 320, 1240 (1975)
• Forshee, R., et al.: J. Nutr., 134, 2733 (1975)