pyrazine-2-carboxylic acid

• ChemBase编号: 64276
• 分子式: C5H4N2O2
• 平均质量: 124.09746
• 单一同位素质量: 124.02727738
• SMILES: c1(C(=O)O)nccnc1
• Canonical SMILES: OC(=O)c1cnccn1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
• InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyrazine-2-carboxylic acid
• IUPAC传统名: pyrazinoic acid
• 别名: 吡嗪-2-羧酸; 2-吡嗪羧酸; 吡嗪-2-羧酸; Pyrazinoic acid; 2-Carboxypyrazine; Pyrazinecarboxylic acid; Pyrazinoic acid; 2-Pyrazinecarboxylic acid; 2-Pyrazinecarboxylic Acid; 1,4-Diazinecarboxylic Acid; 2-Pyrazinoic Acid; NSC 13146; NSC 27192; Pyrazinic Acid; Pyrazinecarboxylic Acid; Pyrazine-2-carboxylic acid; Pyrazine-2-carboxylic acid

登记号

• CAS号: 98-97-5
• EC号: 202-718-1
• MDL号: MFCD00006130
• Beilstein号: 112305
• 默克索引号: 147959
• PubChem SID: 24887929; 162030015; 24898678
• PubChem CID: 1047
• CHEMBL: 613
• Chemspider ID: 1018
• 医学主题词(MeSH): Pyrazinoic+acid
• 维基百科标题: Pyrazinoic_acid

理论计算性质

• Acid pKa: 3.4400523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4702332
• LogD (pH = 7.4): -3.8117578
• Log P: -0.4186658
• 摩尔折射率: 28.6284 cm^3
• 极化性: 10.971881 Å^3
• 极化表面积: 63.08 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: soluble in cold water
• 外观: white to off white crystalline powder
• 熔点: 222-225 °C (dec.)(lit.); 222-225(dec.)°C; 222-225°C; ca 225°C dec.
• 沸点: 313.1°C @760mmHg
• 闪点: 143.1°C
• 密度: 1.403g/cm^3
• pKa: 2.9

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 98%; 99%
• 级别: purum
• 燃烧残渣: ≤0.1%
• Empirical Formula (Hill Notation): C5H4N2O2

详细说明

Sigma Aldrich - P56100

包装
25, 100 g in poly bottle

Toronto Research Chemicals - P840750

Pyrazinecarboxylic Acid is a very potent urate retaining drug. Pyrazinecarboxylic Acid is a metabolite of the antibacterial agent Pyrazinamide (P840600).

参考文献

• Fanelli, G.M. et al.: J. Clin. Invest., 52, 1946 (1973): Fanelli, G.M. et al.: J. Pharmacol. Exp. Therap., 200, 413 (1977)
• Lacroix, C. et al.: Arzneim.-Forsch., 40, 76 (1977)
• Kraemer, H.-J. et al.: J. Chrom. B Niomed. Sci. Appl., 706, 319 (1977)