tert-butyl 2-(piperazin-1-yl)acetate dihydrochloride

• ChemBase编号: 73903
• 分子式: C10H22Cl2N2O2
• 平均质量: 273.19988
• 单一同位素质量: 272.10583331
• SMILES: N1CCN(CC1)CC(=O)OC(C)(C)C.Cl.Cl
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-10(2,3)14-9(13)8-12-6-4-11-5-7-12;;/h11H,4-8H2,1-3H3;2*1H
• InChIKey: JNPMEYOZRVPYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(piperazin-1-yl)acetate dihydrochloride
• IUPAC传统名: tert-butyl 2-(piperazin-1-yl)acetate dihydrochloride
• 别名: 1-(2-tert-Butoxy-2-oxoethyl)piperazine-2-carboxylic acid dihydrochloride; tert-Butyl piperazin-1-ylacetate dihydrochloride; 1-(tert-Butoxycarbonylmethyl)piperazine dihydrochloride 97%

登记号

• MDL号: MFCD04972649
• PubChem SID: 162038822
• PubChem CID: 2757325

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.784232
• LogD (pH = 7.4): -1.4715397
• Log P: 0.33207813
• 摩尔折射率: 55.4028 cm^3
• 极化性: 22.239014 Å^3
• 极化表面积: 41.57 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