methyl 3-(2-ethoxy-2-oxoacetohydrazido)thiophene-2-carboxylate

• ChemBase编号: 81705
• 分子式: C10H12N2O5S
• 平均质量: 272.27768
• 单一同位素质量: 272.04669249
• SMILES: s1c(c(NNC(=O)C(=O)OCC)cc1)C(=O)OC
• Canonical SMILES: CCOC(=O)C(=O)NNc1ccsc1C(=O)OC
• InChI: InChI=1S/C10H12N2O5S/c1-3-17-10(15)8(13)12-11-6-4-5-18-7(6)9(14)16-2/h4-5,11H,3H2,1-2H3,(H,12,13)
• InChIKey: MEBSSHKNEBBERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethoxy-2-oxoacetohydrazido)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-ethoxy-2-oxoacetohydrazido)thiophene-2-carboxylate
• 别名: methyl 3-[2-(2-ethoxy-2-oxoacetyl)hydrazino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00096429
• PubChem SID: 162068824
• PubChem CID: 2777647

理论计算性质

• Acid pKa: 10.469219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3338985
• LogD (pH = 7.4): 2.3335745
• Log P: 2.3339026
• 摩尔折射率: 64.3743 cm^3
• 极化性: 24.139482 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true