ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate

• ChemBase编号: 178967
• 分子式: C8H6Cl3NO3
• 平均质量: 270.49714
• 单一同位素质量: 268.9413261
• SMILES: c1(c(nc(c(c1Cl)Cl)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1nc(O)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H6Cl3NO3/c1-2-15-8(14)6-4(10)3(9)5(11)7(13)12-6/h2H2,1H3,(H,12,13)
• InChIKey: BXXVCOBIULFGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate
• IUPAC传统名: ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate
• 别名: 3,4,5-Trichloro-6-hydroxy-2-pyridinecarboxylic Acid Ethyl Ester; 3,4,5-Trichloro-1,6-dihydro-6-oxo-2-Pyridinecarboxylic Acid Ethyl Ester; 3,4,5-Trichloro-6-hydroxy-2-picolinic Acid Ethyl Ester

登记号

• PubChem SID: 164234877
• PubChem CID: 71752708

理论计算性质

• Acid pKa: 8.927254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4045749
• LogD (pH = 7.4): 3.3922188
• Log P: 3.4047348
• 摩尔折射率: 57.0118 cm^3
• 极化性: 22.370888 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator