(1S)-1-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethan-1-amine dihydrochloride

• ChemBase编号: 250695
• 分子式: C9H10Cl3F3N4
• 平均质量: 337.5567096
• 单一同位素质量: 335.99231404
• SMILES: n12c(nnc1[C@@H](N)C)c(cc(c2)C(F)(F)F)Cl.Cl.Cl
• Canonical SMILES: C[C@@H](c1nnc2n1cc(cc2Cl)C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C9H8ClF3N4.2ClH/c1-4(14)7-15-16-8-6(10)2-5(3-17(7)8)9(11,12)13;;/h2-4H,14H2,1H3;2*1H/t4-;;/m0../s1
• InChIKey: FOLYNIAAUYOCLS-FHNDMYTFSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethan-1-amine dihydrochloride
• IUPAC传统名: (1S)-1-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine dihydrochloride
• 别名: (1S)-1-[8-chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine dihydrochloride

登记号

• MDL号: MFCD08273540
• PubChem SID: 164306605
• PubChem CID: 16263138

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4774793
• LogD (pH = 7.4): 0.19863786
• Log P: 1.0486901
• 摩尔折射率: 59.2254 cm^3
• 极化性: 20.879944 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: 240 - 242°C
• 疏水性(logP): 0.87

产品相关信息

• 纯度: 95%
• 成盐信息: 2HCl