[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride

• ChemBase编号: 250862
• 分子式: C8H9Cl2F3N4
• 平均质量: 289.0850696
• 单一同位素质量: 288.01563633
• SMILES: n12cc(C(F)(F)F)ccc2nnc1CN.Cl.Cl
• Canonical SMILES: NCc1nnc2n1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H7F3N4.2ClH/c9-8(10,11)5-1-2-6-13-14-7(3-12)15(6)4-5;;/h1-2,4H,3,12H2;2*1H
• InChIKey: SWVRNFRPQNRJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride
• IUPAC传统名: [6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride
• 别名: [6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamine dihydrochloride

登记号

• MDL号: MFCD08448144
• PubChem SID: 164306772
• PubChem CID: 16334782

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.495473
• LogD (pH = 7.4): -0.8010297
• Log P: -0.124118865
• 摩尔折射率: 49.9267 cm^3
• 极化性: 17.058844 Å^3
• 极化表面积: 56.21 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: 209 - 211°C
• 疏水性(logP): -0.15

产品相关信息

• 纯度: 95%
• 成盐信息: 2HCl