tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase编号: 101535
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: C(=O)(N1C2CC(CC1CC2)O)OC(C)(C)C
• Canonical SMILES: OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-10,14H,4-7H2,1-3H3
• InChIKey: SEGZJJSZYOEABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• 别名: tert-butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate; tert-Butyl 3-endo-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate; tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

登记号

• CAS号: 143557-91-9
• MDL号: MFCD09966165; MFCD13568915
• PubChem SID: 162086798
• PubChem CID: 21187725

理论计算性质

• Acid pKa: 15.158869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9337058
• LogD (pH = 7.4): 0.9337058
• Log P: 0.9337058
• 摩尔折射率: 60.2942 cm^3
• 极化性: 23.921995 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 140 - 142°C
• 疏水性(logP): 1.095

产品相关信息

• 纯度: 95%; 97%