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

• ChemBase编号: 134747
• 分子式: C6H5NO2
• 平均质量: 129.06532903
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylic acid
• IUPAC传统名: (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylic acid
• 别名: 尼克酸-13C6; 烟酸-13C6; 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

登记号

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

理论计算性质

• Acid pKa: 2.7856104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• 摩尔折射率: 31.1573 cm^3
• 极化性: 11.793079 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate; Methanol; Water
• 外观: White Solid
• 熔点: 236-239 °C(lit.); 237-239°C
• 质量偏移: M+6

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 129.01 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H5NO2

详细说明

Sigma Aldrich - 595829

包装
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

参考文献

• 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)