tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate

• ChemBase编号: 244282
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 285.11764985
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(c1cc(c(cc1)F)F)O
• Canonical SMILES: O=C(N1CC(C1)(O)c1ccc(c(c1)F)F)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO3/c1-13(2,3)20-12(18)17-7-14(19,8-17)9-4-5-10(15)11(16)6-9/h4-6,19H,7-8H2,1-3H3
• InChIKey: IGEGOOFDIBQXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate
• 别名: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate

登记号

• MDL号: MFCD22628495
• PubChem SID: 164300192
• PubChem CID: 65918807

理论计算性质

• Acid pKa: 13.292551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2221005
• LogD (pH = 7.4): 2.2220998
• Log P: 2.2221005
• 摩尔折射率: 68.617 cm^3
• 极化性: 26.330132 Å^3
• 极化表面积: 49.77 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

• 熔点: 69 - 71°C
• 疏水性(logP): 3.25

产品相关信息

• 纯度: 95%