tert-butyl 4-(2H5)ethylpiperazine-1-carboxylate

• ChemBase编号: 162579
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C1N(CCN(C1)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-12-6-8-13(9-7-12)10(14)15-11(2,3)4/h5-9H2,1-4H3
• InChIKey: PJXNBNQHRGADDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(^2H₅)ethylpiperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(^2H₅)ethylpiperazine-1-carboxylate
• 别名: 4-Ethyl-1-piperazinecarboxylic Acid-d5 1,1-Dimethylethyl Ester; N-Boc-N'-ethyl-piperazine-d5

登记号

• PubChem SID: 162256714
• PubChem CID: 71314163

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.36689883
• LogD (pH = 7.4): 1.0976921
• Log P: 1.2942421
• 摩尔折射率: 60.4872 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B655862

An intermediate in the production of labelled Enrofloxacin.