tert-butyl 4-(iodomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 281252
• 分子式: C12H22INO3
• 平均质量: 355.21245
• 单一同位素质量: 355.06444157
• SMILES: N1(C(=O)OC(C)(C)C)C(OC(C1CI)C)(C)C
• Canonical SMILES: ICC1C(C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H22INO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3
• InChIKey: UUDFSWKHNPMMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(iodomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl 4-(iodomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• 别名: tert-butyl 4-(iodomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

登记号

• MDL号: MFCD11099966
• PubChem SID: 180666783
• PubChem CID: 43810965

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.060208
• LogD (pH = 7.4): 3.060208
• Log P: 3.060208
• 摩尔折射率: 75.2551 cm^3
• 极化性: 29.788204 Å^3
• 极化表面积: 38.77 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

• 疏水性(logP): 4.598

产品相关信息

• 纯度: 95%