4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

• ChemBase编号: 259962
• 分子式: C12H12ClF3N2OS
• 平均质量: 324.7496896
• 单一同位素质量: 324.03109635
• SMILES: n1c(sc(c1C)Cc1ccc(OC(F)(F)F)cc1)N.Cl
• Canonical SMILES: Nc1nc(c(s1)Cc1ccc(cc1)OC(F)(F)F)C.Cl
• InChI: InChI=1S/C12H11F3N2OS.ClH/c1-7-10(19-11(16)17-7)6-8-2-4-9(5-3-8)18-12(13,14)15;/h2-5H,6H2,1H3,(H2,16,17);1H
• InChIKey: DHBIQVIYJQQAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• IUPAC传统名: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• 别名: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

登记号

• MDL号: MFCD12197082
• PubChem SID: 164315872
• PubChem CID: 42956272

理论计算性质

• Acid pKa: 17.545626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.113819
• LogD (pH = 7.4): 4.271612
• Log P: 4.274078
• 摩尔折射率: 62.7772 cm^3
• 极化性: 24.282751 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 173 - 175°C
• 疏水性(logP): 3.773

产品相关信息

• 纯度: 95%