2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 41387
• 分子式: C13H16F3N3O3
• 平均质量: 319.2796496
• 单一同位素质量: 319.11437605
• SMILES: c1(c(N2CCN(CC2)CCO)ccc(c1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
• InChIKey: CSQYNPKWTDSSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
• 别名: 1-(2-Hydroxyethyl)-4[2-nitro-4-(trifluoromethyl)phenyl]piperazine; 2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino}ethan-1-ol 97%; 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}-1-ethanol; 2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]-piperazino}-1-ethanol

登记号

• CAS号: 330633-81-3
• MDL号: MFCD01173874
• PubChem SID: 162046150
• PubChem CID: 2775795

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5347187
• LogD (pH = 7.4): 1.9069955
• Log P: 2.05614
• 摩尔折射率: 76.1274 cm^3
• 极化性: 27.096561 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108 - 110 °C; 108-110°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%