3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid

• ChemBase编号: 85160
• 分子式: C6H4Cl3N3O2
• 平均质量: 256.47386
• 单一同位素质量: 254.93690942
• SMILES: n1c(c(c(c(c1Cl)Cl)NN)Cl)C(=O)O
• Canonical SMILES: NNc1c(Cl)c(nc(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C6H4Cl3N3O2/c7-1-3(12-10)2(8)5(9)11-4(1)6(13)14/h10H2,(H,11,12)(H,13,14)
• InChIKey: KBWNOFMJVVPCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid
• IUPAC传统名: 3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid
• 别名: 3,5,6-trichloro-4-hydrazinylpicolinic acid; 3,5,6-trichloro-4-hydrazinopyridine-2-carboxylic acid

登记号

• MDL号: MFCD00185832
• PubChem SID: 162072276
• PubChem CID: 1383439

理论计算性质

• Acid pKa: 3.671383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63125664
• LogD (pH = 7.4): -0.95555645
• Log P: 1.2806846
• 摩尔折射率: 55.9677 cm^3
• 极化性: 20.46502 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true