4-[5-(4-hydroxyphenyl)piperazin-2-yl]phenol

• ChemBase编号: 162319
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C1(NCC(NC1)c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1NCC(NC1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N2O2/c19-13-5-1-11(2-6-13)15-9-18-16(10-17-15)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2
• InChIKey: FPPBMXVCCCEYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-hydroxyphenyl)piperazin-2-yl]phenol
• IUPAC传统名: 4-[5-(4-hydroxyphenyl)piperazin-2-yl]phenol
• 别名: 4,4'-(2,5-Piperazinediyl)diphenol Dihydrochloride; 2,5-Bis(4-hydroxyphenyl)piperazine Dihydrochloride

登记号

• CAS号: 94572-68-6
• PubChem SID: 162256454
• PubChem CID: 53434905

理论计算性质

• Acid pKa: 9.312001
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.81147796
• LogD (pH = 7.4): 0.7504052
• Log P: 1.7504551
• 摩尔折射率: 77.9762 cm^3
• 极化性: 30.821205 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B447350

β-Chlorophenethylamine derivatives and their conversion into halogen-free compounds.

参考文献

• Bretschneider, H., et al.: Monatshefte fuer Chemie, 78, 82 (1948)