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

• ChemBase编号: 252676
• 分子式: C9H17ClN4
• 平均质量: 216.71108
• 单一同位素质量: 216.11417424
• SMILES: n12c(nnc1CCCCC2)CNC.Cl
• Canonical SMILES: CNCc1nnc2n1CCCCC2.Cl
• InChI: InChI=1S/C9H16N4.ClH/c1-10-7-9-12-11-8-5-3-2-4-6-13(8)9;/h10H,2-7H2,1H3;1H
• InChIKey: KBDVWJDCTRQBQQ-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 hydrochloride
• IUPAC传统名: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine hydrochloride
• 别名: N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine hydrochloride

登记号

• MDL号: MFCD08457602
• PubChem SID: 164308586
• PubChem CID: 16365541

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: 48 - 50°C
• 疏水性(logP): -0.461

产品相关信息

• 纯度: 95%
• 成盐信息: HCl