4-[(benzyloxy)carbonyl]-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 90946
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: O(Cc1ccccc1)C(=O)N1CC(N(CC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)
• InChIKey: SREPAMKILVVDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)carbonyl]-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(benzyloxy)carbonyl]-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• 别名: 4-(Benzyloxycarbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid; Piperazine-2-carboxylic acid, N1-BOC protected, N4-CBZ protected 97%; 4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid; Piperazine-1,2,4-tricarboxylic acid 4-benzyl ester 1-tert-butyl ester

登记号

• CAS号: 149057-19-2
• MDL号: MFCD01631192; MFCD02683055
• PubChem SID: 162077650
• PubChem CID: 2756778

理论计算性质

• Acid pKa: 3.6909437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39047647
• LogD (pH = 7.4): -1.1110669
• Log P: 2.1980324
• 摩尔折射率: 92.0759 cm^3
• 极化性: 36.108807 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150-152°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%