3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

• ChemBase编号: 162781
• 分子式: C10H13BrN2O4
• 平均质量: 305.12522
• 单一同位素质量: 304.00586891
• SMILES: c1(cc(c(cc1CC(C)(C(=O)O)NN)O)O)Br
• Canonical SMILES: NNC(C(=O)O)(Cc1cc(O)c(cc1Br)O)C
• InChI: InChI=1S/C10H13BrN2O4/c1-10(13-12,9(16)17)4-5-2-7(14)8(15)3-6(5)11/h2-3,13-15H,4,12H2,1H3,(H,16,17)
• InChIKey: ZIBONFZRHFUWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• IUPAC传统名: 3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• 别名: 2-Bromo-α-hydrazinyl-4,5-dihydroxy-α-methylbenzenepropanoic Acid; 2-Bromo Carbidopa

登记号

• CAS号: 1246817-47-9
• PubChem SID: 162256916
• PubChem CID: 71314224

理论计算性质

• Acid pKa: 2.7543004
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.9630691
• LogD (pH = 7.4): -1.9397544
• Log P: -0.7730959
• 摩尔折射率: 76.3911 cm^3
• 极化性: 25.285679 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B682075

A derivative of Carbidopa.