(4-2H)pyridine-3-carboxylic acid

• ChemBase ID: 175127
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1cncc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
• InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-^2H)pyridine-3-carboxylic acid
• IUPAC Traditional name: (4-^2H)pyridine-3-carboxylic acid
• Synonyms: 3-Pyridinecarboxylic Acid-d1; 3-Carboxylpyridine-d1; 3-Carboxypyridine-d1; Akotin-d1; Apelagrin-d1; Niacin-d1; Niacor-d1; Niaspan-d1; Nicacid-d1; Pelonin-d1; Vitamin B3-d1; Vitamin B5-d1; Wampocap-d1; β-Pyridinecarboxylic Acid-d1; Nicotinic Acid-d1

Database IDs

• CAS Number: 116975-14-5
• PubChem SID: 164231037
• PubChem CID: 46782473

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: 11.800124 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - N429247

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)