ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate

• ChemBase编号: 162783
• 分子式: C10H18BrNO4S
• 平均质量: 328.22322
• 单一同位素质量: 327.01399106
• SMILES: C1C2[C@H](C(=O)[C@@](C1)(C2(CS(=O)(=O)[O-])C)C)Br.[NH4+]
• Canonical SMILES: Br[C@H]1C(=O)[C@@]2(C(C1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
• InChI: InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6?,7-,9-,10?;/m1./s1
• InChIKey: GFBVBBRNPGPROZ-AXNWXXHJSA-N

名称和登记号

名称

• IUPAC标准名: ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• IUPAC传统名: ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• 别名: (1R,2R,4S,7S)-2-Bromo-4,7-dimethyl-3-oxo-bicyclo[2.2.1]heptane-7-methanesulfonic Acid Ammonium Salt; Ammonium (-)-3-Bromo-8-camphorsulfonate; [1S-(endo,anti)]-3-Bromo-1,7-dimethyl-2-oxo-bicyclo[2.2.1]heptane-7-methanesulfonic Acid Ammonium Salt; L-(-)-α-Bromocamphor-8-sulfonic Acid Ammonium Salt

登记号

• CAS号: 55870-50-3
• PubChem SID: 162256918
• PubChem CID: 45356755

理论计算性质

• Log P: 1.7295821
• 摩尔折射率: 60.9887 cm^3
• 极化性: 25.263432 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: -1.1749245
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.646795
• LogD (pH = 7.4): -0.64681643

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 280-282°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B682085

Bromocamphor solutions use in optically resolutions.

参考文献

• Elliott, M.C., et al.: Org. Biomol. Chem., 1, 3038 (2003)