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

• ChemBase ID: 134747
• Molecular Formular: C6H5NO2
• Molecular Mass: 129.06532903
• Monoisotopic Mass: 129.05215743
• SMILES: [13cH]1[13cH][13c]([13cH]n[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)pyridine-3-carboxylic acid
• IUPAC Traditional name: (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylic acid
• Synonyms: 3-Pyridinecarboxylic Acid-13C6; 3-Carboxylpyridine-13C6; 3-Carboxypyridine-13C6; Akotin-13C6; Apelagrin-13C6; Niacor-13C6; Niaspan-13C6; Nicacid-13C6; Pelonin-13C6; Vitamin B3-13C6; Vitamin B5-13C6; Wampocap-13C6; β-Pyridinecarboxylic Acid-13C6; Nicotinic Acid-13C6; Niacin-13C6; Nicotinic acid-13C6; 尼克酸-13C6; 烟酸-13C6

Database IDs

• CAS Number: 1189954-79-7
• MDL Number: MFCD04039635
• PubChem SID: 162229023
• PubChem CID: 45040022

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: 11.793079 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol; Water
• Apperance: White Solid
• Melting Point: 236-239 °C(lit.); 237-239°C
• Mass Shift: M+6

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 129.01 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H5NO2

DETAILS

Sigma Aldrich - 595829

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - N429252

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)