4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride

• ChemBase编号: 42593
• 分子式: C16H17Cl2F3N4
• 平均质量: 393.2341896
• 单一同位素质量: 392.07823658
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(c2ccc(N)cc2)CC1.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C16H16ClF3N4.ClH/c17-14-9-11(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)13-3-1-12(21)2-4-13;/h1-4,9-10H,5-8,21H2;1H
• InChIKey: YLBDDKMQKOAHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride
• IUPAC传统名: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride
• 别名: 4-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}aniline hydrochloride; 4-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-piperazino}aniline hydrochloride; 4-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride 97%

登记号

• MDL号: MFCD00793115
• PubChem SID: 162047356
• PubChem CID: 2773900

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3950672
• LogD (pH = 7.4): 3.8392956
• Log P: 3.8492818
• 摩尔折射率: 90.6707 cm^3
• 极化性: 32.099545 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 230 °C; 230°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%