2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 22037
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1ccc(c(c1)S(=O)(=O)C)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O3S/c1-19(17,18)13-5-3-2-4-12(13)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
• InChIKey: BOKCECYUMLGFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethanol
• 别名: 2-[4-[2-(Methylsulphonyl)phenyl]piperazin-1-yl]ethan-1-ol; 2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl methyl sulphone; 1-(2-Hydroxyethyl)-4-[2-(methylsulphonyl)phenyl]piperazine; 2-[4-[2-(Methylsulfonyl)phenyl]piperazin-1-yl]-ethanol

登记号

• CAS号: 942474-21-7
• MDL号: MFCD08692437
• PubChem SID: 160985344
• PubChem CID: 26597492

理论计算性质

• 极化性: 29.928669 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.593062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16266552
• LogD (pH = 7.4): 0.074571766
• Log P: 0.078615785
• 摩尔折射率: 76.8326 cm^3

分子性质

理化性质

• 熔点: 73-75°C

安全信息

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