3-[2-(2H3)methyl(2H6)propan-2-yl]-1-(4-methylbenzenesulfonyl)urea

• ChemBase编号: 178698
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1c(ccc(c1)S(=O)(=O)NC(=O)NC(C)(C)C)C
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NC(C)(C)C
• InChI: InChI=1S/C12H18N2O3S/c1-9-5-7-10(8-6-9)18(16,17)14-11(15)13-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)
• InChIKey: KGDPVKYFROQKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1-(4-methylbenzenesulfonyl)urea
• IUPAC传统名: 3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1-(4-methylbenzenesulfonyl)urea
• 别名: Oterben-d9; Pramidex-d9; Rastinon-d9; NSC 23813-d9; NSC 87833-d9; Tolbutamide-d9; N-[(Butylamino-d9)carbonyl]-4-methylbenzenesulfonamide; 1-(Butyl-3-(p-tolyl-sulfonyl)urea-d9; Tolylsulfonylbutylurea-d9; 3-(p-Tolyl-4-sulfonyl)-1-butylurea-d9; N-Butyl-N'-(4-methylphenylsulfonyl)urea-d9; Artosin-d9; Artozin-d9; Mobenol-d9; Diabetol-d9; Orabet-d9; Oralin-d9; Orezan-d9; Orinase-d9; Orinaz-d9

登记号

• CAS号: 1219794-57-6
• PubChem SID: 164234608
• PubChem CID: 71752605

理论计算性质

• Acid pKa: 4.319598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2530237
• LogD (pH = 7.4): 1.0852444
• Log P: 2.0253963
• 摩尔折射率: 70.202 cm^3
• 极化性: 27.809378 Å^3
• 极化表面积: 75.27 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

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 108-111°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T535152

Labelled Tolbutamide (T535150). An antidiabetic, used as a hypoglycemic agent in veterinary medicine.

参考文献

• Mourad, N., et al.: Am. J. Physiol., 299, C389 (2010)
• Van Eerdenbrugh, B., et al.: J. Pharm. Sci., 99, 3826 (2010)
• Testai, L., et al.: J. Pharm. Pharmacol., 62, 924 (2010)