5-cyanopyridine-2-carboxylic acid

• ChemBase编号: 43073
• 分子式: C7H4N2O2
• 平均质量: 148.11886
• 单一同位素质量: 148.02727738
• SMILES: c1(cnc(cc1)C(=O)O)C#N
• Canonical SMILES: N#Cc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
• InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyanopyridine-2-carboxylic acid
• IUPAC传统名: 5-cyanopyridine-2-carboxylic acid
• 别名: 5-cyanopyridine-2-carboxylic acid; 5-Cyano-2-pyridinecarboxylic Acid; 5-Cyanopicoliniic Acid; 5-Cyanopicolinic Acid; 5-Cyanopicolinic acid; 5-Cyanopyridine-2-carboxylic acid; 5-Cyano-2-pyridinecarboxylic acid

登记号

• CAS号: 53234-55-2
• MDL号: MFCD09152775
• PubChem SID: 162047836
• PubChem CID: 12400734

理论计算性质

• Acid pKa: 3.2209482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6124164
• LogD (pH = 7.4): -2.7884831
• Log P: 0.6551028
• 摩尔折射率: 36.5069 cm^3
• 极化性: 13.662436 Å^3
• 极化表面积: 73.98 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

• 熔点: 199 - 201°C; 210-215 °C; 212 - 214 °C; 212-214°C
• 疏水性(logP): 0.508

安全信息

• 保存条件: Store under N2
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: UN3439
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38; 25
• 安全公开号: 26-36/37/39-60; 45
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4N2O2

详细说明

Sigma Aldrich - 735361

包装
1 g in glass bottle

Toronto Research Chemicals - C982085

5-Cyanopicolinic Acid is a substituted picolinic acid tested for inhibition of DBM (Dopamine β-monooxygenase) from bovine adrenal medulla.

参考文献

• Nagatsu, T., et al.: Biochem. Pharmacol., 19, 35 (1970)
• Brenner, M., et al.: Biochemistry, 28, 4664 (1970)
• Evans, J., et al.: J. Biol. Chem., 278, 49691 (1970)