5-hydroxypyrazine-2-carboxylic acid

• ChemBase编号: 34404
• 分子式: C5H4N2O3
• 平均质量: 140.09686
• 单一同位素质量: 140.022192
• SMILES: c1(ncc(nc1)O)C(=O)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: CGQFCIHUUCMACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxypyrazine-2-carboxylic acid
• IUPAC传统名: 5-hydroxypyrazine-2-carboxylic acid
• 别名: 5-羟基吡嗪-2-羧酸; 5-Hydroxypyrazine-2-carboxylic acid; 5-Hydroxy-2-pyrazinecarboxylic acid; 4,5-Dihydro-5-oxopyrazinecarboxylic Acid; 5-Hydroxypyrazinecarboxylic Acid; 5-Hydroxypyrazinoic acid; 5-Oxo-4,5-dihydropyrazine-2-carboxylic Acid; 2-Carboxy-5-hydroxypyrazine

登记号

• CAS号: 34604-60-9
• MDL号: MFCD00190599
• Beilstein号: 775641
• PubChem SID: 160997711; 24880105
• PubChem CID: 161825

理论计算性质

• Acid pKa: 3.6102266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0141613
• LogD (pH = 7.4): -3.4676545
• Log P: -0.1277736
• 摩尔折射率: 30.9228 cm^3
• 极化性: 11.671267 Å^3
• 极化表面积: 83.31 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; Water
• 外观: Black Solid
• 熔点: >295°C (dec.); 265 - 267°C
• 疏水性(logP): -0.661

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.0% (T); 95%
• 杂质: ≤5.0% water
• Empirical Formula (Hill Notation): C5H4N2O3

详细说明

Toronto Research Chemicals - H952675

A versatile building block for the synthesis of new antituberculous agents. A metabolite of Pyrazinamide (P840600).

参考文献

• Wieser, M. et al.: Appl. Microbiol. Biotech., 48, 174 (1997)
• Lacroix, C. et al.: Eur. J. Clin. Pharmacol., 36, 395 (1997)