2-(pyridin-3-ylformamido)acetic acid

• ChemBase编号: 45903
• 分子式: C8H8N2O3
• 平均质量: 180.16072
• 单一同位素质量: 180.05349213
• SMILES: C(=O)(c1cnccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cccnc1
• InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
• InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylformamido)acetic acid
• IUPAC传统名: nicotinuric acid
• 别名: Nicotinuric acid; [(Pyridin-3-ylcarbonyl)amino]acetic acid; Nicotinylglycine; NICOTINURIC ACID; Nicotinuric acid; N-(3-Pyridinylcarbonyl)glycine; N-Nicotinoylglycine; 2-(Nicotinylamino)acetic Acid; NSC 71273; Nicotinoylglycine; 2-[(3-Pyridinylcarbonyl)amino]acetic acid; 2-(nicotinamido)acetic acid; 2-(pyridin-3-ylformamido)acetic acid

登记号

• CAS号: 583-08-4
• EC号: 209-497-0
• MDL号: MFCD00023578
• PubChem SID: 24897709; 162050666
• PubChem CID: 68499

理论计算性质

• Acid pKa: 2.943172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.029622
• LogD (pH = 7.4): -4.1474614
• Log P: -1.4619281
• 摩尔折射率: 43.9608 cm^3
• 极化性: 16.567488 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol; Water
• 外观: White Solid
• 熔点: 256-258°C (dec.)
• 疏水性(logP): -0.099

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%

详细说明

MP Biomedicals - 02102448

A nicotinic acid antagonist.

Sigma Aldrich - N4751

Biochem/physiol Actions
Nicotinuric acid (NUA) is a metabolite of niacin. Measurement of NUA levels in urine is used to indicate possible elevated nicotinamide adenine dinucleotide (NAD) catabolism. NUA may be used as a reference (standard curve) in analysis of NAD and NUA catabolism.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N4751.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - N433500

A Niacin analog for therapeutic use. Antiproliferative.

参考文献

• Carlson, L., et al.: Life Sci., et al.: 3, 867 (1964)
• Felsted, R., et al.: J. Biol. Chem., 242, 1274 (1964)
• Mrochek, J., et al.: Clin. Chem., 22, 1821 (1964)
• Ding, R., et al.: Clin. Pharmacol. Ther., 46, 642 (1964)
• Bottorff, M., et al.: Am. J. Cardiol