methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride

• ChemBase编号: 101818
• 分子式: C13H21ClN2O2
• 平均质量: 272.77104
• 单一同位素质量: 272.1291556
• SMILES: C(=O)(c1ccc(cc1)CNNCC(C)C)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CNNCC(C)C.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-10(2)8-14-15-9-11-4-6-12(7-5-11)13(16)17-3;/h4-7,10,14-15H,8-9H2,1-3H3;1H
• InChIKey: LRRGNPIOTVVTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride
• IUPAC传统名: methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride
• 别名: methyl 4-[(2-isobutylhydrazino)methyl]benzoate monohydrochloride

登记号

• PubChem SID: 162105348
• PubChem CID: 71300111

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8009169
• LogD (pH = 7.4): 2.3705018
• Log P: 2.3858151
• 摩尔折射率: 89.6053 cm^3
• 极化性: 26.80279 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true