tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate

• ChemBase编号: 43220
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(N(C(=O)OC(C)(C)C)CCC1)C(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-11-18(19)14(15(20)22-4)13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3
• InChIKey: YOJFXLIKLDTSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate
• 别名: tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1-pyrazolidinecarboxylate; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate; Methyl phenyl(pyrazolidin-1-yl)acetate, N2-BOC protected

登记号

• CAS号: 952183-21-0
• MDL号: MFCD09817430
• PubChem SID: 162047983
• PubChem CID: 24213789

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1846738
• LogD (pH = 7.4): 2.1846745
• Log P: 2.1846745
• 摩尔折射率: 85.9932 cm^3
• 极化性: 33.960922 Å^3
• 极化表面积: 59.08 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: Oil

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%