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

• ChemBase编号: 163637
• 分子式: C11H16N2O4
• 平均质量: 240.25574
• 单一同位素质量: 240.111007
• SMILES: c1cc(c(cc1CC(C)(C(=O)OC)NN)O)O
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)O)O)(NN)C
• InChI: InChI=1S/C11H16N2O4/c1-11(13-12,10(16)17-2)6-7-3-4-8(14)9(15)5-7/h3-5,13-15H,6,12H2,1-2H3
• InChIKey: IETYBXLXKYRFEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 91431-01-5
• PubChem SID: 162257772
• PubChem CID: 13589972

理论计算性质

• Acid pKa: 9.28453
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7800465
• LogD (pH = 7.4): 0.8577268
• Log P: 0.86448896
• 摩尔折射率: 73.5374 cm^3
• 极化性: 24.401339 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C175980

Carbidopa (C175915) prodrug.