methyl 4-[(2-methylhydrazin-1-yl)methyl]benzoate hydrochloride

• ChemBase编号: 101827
• 分子式: C10H15ClN2O2
• 平均质量: 230.6913
• 单一同位素质量: 230.08220541
• SMILES: C(=O)(c1ccc(cc1)CNNC)OC.Cl
• Canonical SMILES: CNNCc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-11-12-7-8-3-5-9(6-4-8)10(13)14-2;/h3-6,11-12H,7H2,1-2H3;1H
• InChIKey: BYYZMFVFBAJAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-methylhydrazin-1-yl)methyl]benzoate hydrochloride
• IUPAC传统名: methyl 4-[(2-methylhydrazin-1-yl)methyl]benzoate hydrochloride
• 别名: methyl 4-[(2-methylhydrazino)methyl]benzoate hydrochloride

登记号

• PubChem SID: 162105661
• PubChem CID: 71300155

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80888057
• LogD (pH = 7.4): 1.1352592
• Log P: 1.1415119
• 摩尔折射率: 75.8611 cm^3
• 极化性: 21.277155 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true