2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase编号: 22083
• 分子式: C12H17ClFN3O3
• 平均质量: 305.7330832
• 单一同位素质量: 305.09424732
• SMILES: c1(cc(c(cc1)N1CCN(CC1)CCO)[N+](=O)[O-])F.Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F.Cl
• InChI: InChI=1S/C12H16FN3O3.ClH/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17;/h1-2,9,17H,3-8H2;1H
• InChIKey: QNYUCMBCXRSHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC传统名: 2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanol hydrochloride
• 别名: 2-[4-(4-Fluoro-2-nitrophenyl)piperazin-1-yl]-ethanol hydrochloride; 2-[4-(4-Fluoro-2-nitrophenyl)piperazin-1-yl]ethanol hydrochloride; 1-(2-Hydroxyethyl)-4-(4-fluoro-2-nitrophenyl)piperazine hydrochloride

登记号

• MDL号: MFCD08692462
• PubChem SID: 160985390
• PubChem CID: 44717561

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15380387
• LogD (pH = 7.4): 1.1854274
• Log P: 1.3209934
• 摩尔折射率: 70.3701 cm^3
• 极化性: 25.569511 Å^3
• 极化表面积: 72.53 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: 220-223°C

安全信息

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