1-(diphenylmethyl)azetidin-3-yl methanesulfonate

• ChemBase编号: 54948
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: N1(CC(C1)OS(=O)(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
• InChIKey: MSVZMUILYMLJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidin-3-yl methanesulfonate
• IUPAC传统名: 1-(diphenylmethyl)azetidin-3-yl methanesulfonate
• 别名: 1-Diphenylmethyl-3-azetidinyl Methanethiosulfonate; 1-(Diphenylmethyl)-3-(mesyloxy)azetidine; 1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine; 1-Benzhydryl-3-methanesulfonatoazetidine; 1-Benzhydryl-3-methanesulfonyloxy azetidine; 1-Benzhydrylazetidin-3-yl methanesulfonate

登记号

• CAS号: 33301-41-6
• MDL号: MFCD00159216
• PubChem SID: 162059711
• PubChem CID: 2758716

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4345968
• LogD (pH = 7.4): 2.8250384
• Log P: 2.833187
• 摩尔折射率: 85.6295 cm^3
• 极化性: 34.7844 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - B196875

A proline analog and proline formation inhibitor.

参考文献

• Sheers, M., et al.: Int. J. Parasitology, 12, 47 (1982)