1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride

• ChemBase编号: 22162
• 分子式: C12H15ClF3N3O2
• 平均质量: 325.7146096
• 单一同位素质量: 325.08048908
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)C)C(F)(F)F.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3N3O2.ClH/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20;/h2-3,8H,4-7H2,1H3;1H
• InChIKey: JPGOHCVWKGBVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride
• IUPAC传统名: 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride
• 别名: 1-Methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride; 1-Methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]-piperazine hydrochloride

登记号

• MDL号: MFCD01208354
• PubChem SID: 160985469
• PubChem CID: 2860723

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0749139
• LogD (pH = 7.4): 2.5458179
• Log P: 2.7462418
• 摩尔折射率: 69.8351 cm^3
• 极化性: 24.582167 Å^3
• 极化表面积: 52.3 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: 200-210°C

安全信息

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