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

• ChemBase编号: 267728
• 分子式: C14H14ClF3N2S
• 平均质量: 334.7875696
• 单一同位素质量: 334.0518318
• SMILES: c1(c(sc(n1)N)Cc1cc(C(F)(F)F)ccc1)C1CC1.Cl
• Canonical SMILES: Nc1nc(c(s1)Cc1cccc(c1)C(F)(F)F)C1CC1.Cl
• InChI: InChI=1S/C14H13F3N2S.ClH/c15-14(16,17)10-3-1-2-8(6-10)7-11-12(9-4-5-9)19-13(18)20-11;/h1-3,6,9H,4-5,7H2,(H2,18,19);1H
• InChIKey: JIYYSWQWVWLBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547632
• PubChem SID: 164323638
• PubChem CID: 47003100

理论计算性质

• Acid pKa: 17.492798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.382154
• LogD (pH = 7.4): 4.498884
• Log P: 4.500611
• 摩尔折射率: 73.0798 cm^3
• 极化性: 26.42979 Å^3
• 极化表面积: 38.91 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: 142 - 144°C
• 疏水性(logP): 4.072

产品相关信息

• 纯度: 95%