tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride

• ChemBase编号: 75728
• 分子式: C11H22Cl2N2O2
• 平均质量: 285.21058
• 单一同位素质量: 284.10583331
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H21ClN2O2.ClH/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;/h4-9H2,1-3H3;1H
• InChIKey: ZOVAKPOSNSJIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride
• IUPAC传统名: tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride
• 别名: tert-Butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride; 4-(2-Chloroethyl)piperazine hydrochloride, N1-BOC protected

登记号

• MDL号: MFCD09800597
• PubChem SID: 162040646
• PubChem CID: 44118612

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0173186
• LogD (pH = 7.4): 1.5866416
• Log P: 1.6019241
• 摩尔折射率: 65.0819 cm^3
• 极化性: 25.545816 Å^3
• 极化表面积: 32.78 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: Irritant