2-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid

• ChemBase编号: 43449
• 分子式: C14H22N2O5
• 平均质量: 298.33488
• 单一同位素质量: 298.15287181
• SMILES: C1(C(C1)C(=O)O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CC1C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-6-4-15(5-7-16)11(17)9-8-10(9)12(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
• InChIKey: IXEURNCUEORGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• 别名: 2-{[4-(tert-butoxycarbonyl)piperazino]carbonyl}cyclopropanecarboxylic acid; 2-{[4-(tert-Butoxycarbonyl)piperazino]-carbonyl}cyclopropanecarboxylic acid; 4-[(2-Carboxycyclopropyl)carbonyl]piperazine, N1-BOC protected; 2-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]carbonyl}cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD12025896
• PubChem SID: 162048212
• PubChem CID: 45588239

理论计算性质

• Acid pKa: 3.9418578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3985115
• LogD (pH = 7.4): -3.0245962
• Log P: 0.16686924
• 摩尔折射率: 73.6489 cm^3
• 极化性: 28.821854 Å^3
• 极化表面积: 87.15 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: 193 - 194 °C; 193-194°C

安全信息

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

产品相关信息

• 纯度: >95%