2-methylpropane-2-sulfinamide

• ChemBase编号: 61806
• 分子式: C4H11NOS
• 平均质量: 121.20124
• 单一同位素质量: 121.05613498
• SMILES: NS(=O)C(C)(C)C
• Canonical SMILES: CC(S(=O)N)(C)C
• InChI: InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
• InChIKey: CESUXLKAADQNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropane-2-sulfinamide
• IUPAC传统名: tert-butanesulfinamide
• 别名: (+/-)-叔丁基亚磺酸胺; 2-甲基-2-丙烷亚磺酰胺; (R)-(+)-2-Methylpropane-2-sulphinamide 98%; (S)-(-)-2-Methylpropane-2-sulphinamide 98%; [S(S)]-2-Methyl-2-propanesulfinamide; (S)-(-)-2-Methyl-2-propanesulfinamide; (S)-(-)-tert-Butanesulfinamide; (S)-(-)-tert-Butyl sulfinamide; (S)-2-Methyl-2-propanesulfinamide; (S)-tert-Butanesulfinamide; (S)-tert-Butylsulfinamide; (+/-)-tert-Butyl sulfinamide; ( )-2-Methyl-2-propanesulfinamide; (DL)-2-Methylpropane-2-sulfinamide; Tert-Butanesulfinamide; 2-Methyl-2-propanesulfinamide; 2-Methylpropane-2-sulfinamide

登记号

• CAS号: 343338-28-3; 196929-78-9; 146374-27-8
• MDL号: MFCD01863616; MFCD05861480; MFCD05861479
• PubChem SID: 24879898; 162027545
• PubChem CID: 3382465
• Chemspider ID: 2627606
• 维基百科标题: Tert-Butanesulfinamide

理论计算性质

• Acid pKa: 16.748573
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.3126
• LogD (pH = 7.4): 0.3126
• Log P: 0.3126
• 摩尔折射率: 30.801 cm^3
• 极化性: 12.858688 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: white to off-white crystalline solid
• 熔点: 102 -105 °C; 103-107°C; 104-106°C; 97-101 °C(lit.); 97-101°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: (CH3)3CS(O)NH2

详细说明

Sigma Aldrich - 560871

Application
合成 4-磺酰亚氨基哌啶，同时它可与苄基格氏试剂反应形成重要的制药结构单元 4-苄基-4-氨基哌啶。1也可用于将亚甲基插入衍生化磺酰亚胺中，制备螺甲苯磺酰氮杂环丙烷。2
Ellman′s Sulfinamides
包装
1, 5 g in glass bottle
25 g in poly bottle

Toronto Research Chemicals - B693755

(S)-tert-Butylsulfinamide is a chiral ligand used in pharmaceutical compositions. (S)-tert-Butylsulfinamide can be readily transformed into P,N-sulfinyl imine ligands through condensation with aldehydes and ketones, which can undergo iridium-catalyzed asy

参考文献

• Szallasi, A., et al.: Pharmacol. Rev., 51, 159 (1999)
• Montell, C., et al.: Mol. Cell., 9, 229 (1999)
• Ryu, C., et al.: Bioorg. Med. Chem. Lett., 14, 1751 (1999)
• Suh, Y., et al.: J. Med. Chem., 48, 5823 (1999)