2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride

• ChemBase编号: 245640
• 分子式: C13H25ClN2O4
• 平均质量: 308.8016
• 单一同位素质量: 308.15028497
• SMILES: C(=O)(N1CCN(C(C(=O)O)(C)C)CC1)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1CCN(CC1)C(C(=O)O)(C)C)OC(C)(C)C.Cl
• InChI: InChI=1S/C13H24N2O4.ClH/c1-12(2,3)19-11(18)14-6-8-15(9-7-14)13(4,5)10(16)17;/h6-9H2,1-5H3,(H,16,17);1H
• InChIKey: RWPOVRDWSOVOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-methylpropanoic acid hydrochloride
• 别名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride

登记号

• MDL号: MFCD23144115
• PubChem SID: 164301550
• PubChem CID: 71757762

理论计算性质

• Acid pKa: 1.159544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3013732
• LogD (pH = 7.4): -1.3805938
• Log P: -1.3006215
• 摩尔折射率: 71.0304 cm^3
• 极化性: 27.940956 Å^3
• 极化表面积: 70.08 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: 206 - 208°C
• 疏水性(logP): 2.865

产品相关信息

• 纯度: 95%