methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate

• ChemBase编号: 81669
• 分子式: C8H9ClN2O3S
• 平均质量: 248.68666
• 单一同位素质量: 248.00224084
• SMILES: s1c(c(NNC(=O)CCl)cc1)C(=O)OC
• Canonical SMILES: ClCC(=O)NNc1ccsc1C(=O)OC
• InChI: InChI=1S/C8H9ClN2O3S/c1-14-8(13)7-5(2-3-15-7)10-11-6(12)4-9/h2-3,10H,4H2,1H3,(H,11,12)
• InChIKey: VPCHERKLMYVAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloroacetohydrazido)thiophene-2-carboxylate
• 别名: methyl 3-[2-(2-chloroacetyl)hydrazino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00178113
• PubChem SID: 162068788
• PubChem CID: 2777598

理论计算性质

• Acid pKa: 11.214948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1756163
• LogD (pH = 7.4): 2.175558
• Log P: 2.175617
• 摩尔折射率: 57.8149 cm^3
• 极化性: 21.501593 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true