pyridine-2-carbohydrazide

• ChemBase编号: 19025
• 分子式: C6H7N3O
• 平均质量: 137.13928
• 单一同位素质量: 137.05891186
• SMILES: C(=O)(c1ncccc1)NN
• Canonical SMILES: NNC(=O)c1ccccn1
• InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)
• InChIKey: BAQLNPIEFOYKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-2-carbohydrazide
• IUPAC传统名: pyridine-2-carbohydrazide
• 别名: Picolinohydrazide; Pyridine-2-carboxylic acid hydrazide; 2-Pyridinecarboxylic Acid Hydrazide, Picolinic Acid, 2-(Hydrazinocarbonyl)pyridine; 2-Pyridinecarboxylic Hydrazide; Picolinic Hydrazide; Picolinoyl Hydrazide; Picolinoylhydrazine; Pyridine-2-carbohydrazide; 2-Isoniazid

登记号

• CAS号: 1452-63-7
• MDL号: MFCD00059782
• PubChem SID: 160982332
• PubChem CID: 255881

理论计算性质

• Acid pKa: 14.042358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30502123
• LogD (pH = 7.4): -0.30441946
• Log P: -0.30441168
• 摩尔折射率: 37.0916 cm^3
• 极化性: 13.714657 Å^3
• 极化表面积: 68.01 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: 100 - 102°C
• 疏水性(logP): -0.318

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - I821455

An impurity of Isoniazid (I821450), which is an antibiotic for treatment of Mycobacterium tuberculosis and inhibits mycolic acid biosynthesis. Intermediate used for the synthesis of analogs of antitumor agent 1-acetyl-2-picolinoylhydrazine.

参考文献

• Brewer, G.A., et al.: Anal. Profiles. Drug. Subs., 6, 183 (1977)
• Weber, W.W., et al.: Clin. Pharmacokinet., 4, 401 (1977)
• Rutner, H., et al.: Cancer. Chem. Rep., 58, 803 (1974)