4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride

• ChemBase编号: 267597
• 分子式: C11H16Cl3N3
• 平均质量: 296.62384
• 单一同位素质量: 295.04098057
• SMILES: n1c2c(c(cc1C)CNN)cccc2.Cl.Cl.Cl
• Canonical SMILES: NNCc1cc(C)nc2c1cccc2.Cl.Cl.Cl
• InChI: InChI=1S/C11H13N3.3ClH/c1-8-6-9(7-13-12)10-4-2-3-5-11(10)14-8;;;/h2-6,13H,7,12H2,1H3;3*1H
• InChIKey: XNFVHVBFTAVERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride
• IUPAC传统名: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride
• 别名: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride

登记号

• MDL号: MFCD16547588
• PubChem SID: 164323507
• PubChem CID: 47003048

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9896883
• LogD (pH = 7.4): 1.1999474
• Log P: 1.2033837
• 摩尔折射率: 68.0211 cm^3
• 极化性: 23.481735 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.09

产品相关信息

• 纯度: 95%