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

• ChemBase编号: 66553
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: JGOFKAHLQQITIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid
• 别名: 1-Boc-4-(4-Carboxybenzyl)piperazine; 4-(4-Carboxybenzyl)piperazine, N1-BOC protected; tert-Butyl 4-(4-carboxybenzyl)piperazine-1-carboxylate; 4-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid; 4-(4-CARBOXYBENZYL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 479353-63-4
• MDL号: MFCD04974012
• PubChem SID: 162032290
• PubChem CID: 2795516

理论计算性质

• Acid pKa: 3.657623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16142191
• LogD (pH = 7.4): -0.6799598
• Log P: -0.16166261
• 摩尔折射率: 87.6074 cm^3
• 极化性: 33.78237 Å^3
• 极化表面积: 70.08 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: 212-213°C

安全信息

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

产品相关信息

• 纯度: 95+%; 98%