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

• ChemBase编号: 39982
• 分子式: C12H15Cl2F3N4O2
• 平均质量: 375.1743096
• 单一同位素质量: 374.05241576
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(C(=O)CON)CC1.Cl
• Canonical SMILES: NOCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C12H14ClF3N4O2.ClH/c13-9-5-8(12(14,15)16)6-18-11(9)20-3-1-19(2-4-20)10(21)7-22-17;/h5-6H,1-4,7,17H2;1H
• InChIKey: TUMXYQHFTCYYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC传统名: 2-(aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanone hydrochloride
• 别名: 2-(Aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-1-ethanone hydrochloride; 1-[2-(Aminooxyacetyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine hydrochloride

登记号

• MDL号: MFCD01114567
• PubChem SID: 161003289
• PubChem CID: 18525963

理论计算性质

• Acid pKa: 18.049995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3443713
• LogD (pH = 7.4): 1.3526689
• Log P: 1.3527752
• 摩尔折射率: 75.5149 cm^3
• 极化性: 27.632736 Å^3
• 极化表面积: 71.69 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: 172 - 177 °C; 172-177°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%