4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 66447
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(CCN(CC1)c1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
• InChIKey: BEDWYXZFIYMEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid
• 别名: 4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid; 4-(4-Carboxyphenyl)piperazine, N1-BOC protected; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid 97%; 4-(4-Carboxyphenyl)piperazine-1-carboxylic acid tert-butyl ester; 4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)benzoic acid

登记号

• CAS号: 162046-66-4
• MDL号: MFCD04115067
• PubChem SID: 162032185
• PubChem CID: 2795508

理论计算性质

• Acid pKa: 4.7093225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6298387
• LogD (pH = 7.4): -0.14771433
• Log P: 2.4861374
• 摩尔折射率: 83.4933 cm^3
• 极化性: 31.57536 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 95+%; 97%; 98%