ethyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate

• ChemBase编号: 163636
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1cc(c(cc1CC(C)(C(=O)OCC)NN)O)O
• Canonical SMILES: CCOC(=O)C(Cc1ccc(c(c1)O)O)(NN)C
• InChI: InChI=1S/C12H18N2O4/c1-3-18-11(17)12(2,14-13)7-8-4-5-9(15)10(16)6-8/h4-6,14-16H,3,7,13H2,1-2H3
• InChIKey: IVYOMTNVXXPNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
• IUPAC传统名: ethyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
• 别名: α-Hydrazinyl-3,4-dihydroxy-α-methylbenzenepropanoic Acid Ethyl Ester; α-Hydrazino-3,4-dihydroxy-α-methylhydrocinnamic Acid Ethyl Ester; Carbidopa Ethyl Ester

登记号

• CAS号: 91908-71-3
• PubChem SID: 162257771
• PubChem CID: 21964632

理论计算性质

• Acid pKa: 9.28453
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1368548
• LogD (pH = 7.4): 1.2145348
• Log P: 1.2212969
• 摩尔折射率: 78.286 cm^3
• 极化性: 26.233883 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C175975

Carbidopa (C175915) prodrug.