methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride

• ChemBase编号: 257954
• 分子式: C9H18Cl2N4
• 平均质量: 253.17202
• 单一同位素质量: 252.09085196
• SMILES: n12c(nnc1CCCCC2)CNC.Cl.Cl
• Canonical SMILES: CNCc1nnc2n1CCCCC2.Cl.Cl
• InChI: InChI=1S/C9H16N4.2ClH/c1-10-7-9-12-11-8-5-3-2-4-6-13(8)9;;/h10H,2-7H2,1H3;2*1H
• InChIKey: MUGIFSPLATXRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride
• IUPAC传统名: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride
• 别名: N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD11505582
• PubChem SID: 164313864
• PubChem CID: 43810732

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.154767
• LogD (pH = 7.4): -0.47162017
• Log P: -0.011279495
• 摩尔折射率: 53.2387 cm^3
• 极化性: 19.791008 Å^3
• 极化表面积: 42.74 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

• 熔点: 243 - 245°C
• 疏水性(logP): -0.461

产品相关信息

• 纯度: 95%