ethyl N-(4-{2-[(5-methylpyrazin-2-yl)formamido]ethyl}benzenesulfonyl)carbamate

• ChemBase编号: 168676
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: c1c(ncc(n1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H20N4O5S/c1-3-26-17(23)21-27(24,25)14-6-4-13(5-7-14)8-9-18-16(22)15-11-19-12(2)10-20-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,22)(H,21,23)
• InChIKey: IWLIZOPQUBXCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(4-{2-[(5-methylpyrazin-2-yl)formamido]ethyl}benzenesulfonyl)carbamate
• IUPAC传统名: ethyl N-(4-{2-[(5-methylpyrazin-2-yl)formamido]ethyl}benzenesulfonyl)carbamate
• 别名: N-[[4-[2-[[(5-Methyl-2-pyrazinyl)carbonyl]amino]ethyl]phenyl]sulfonyl]carbamic Acid Ethyl Ester; Ethyl 4-[β-(5-Methylpyrazine-2-carboxamido)ethyl]benzene Sulfonamide Carbamate

登记号

• CAS号: 1076198-09-8
• PubChem SID: 162262808
• PubChem CID: 29979992

理论计算性质

• Acid pKa: 2.947542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2203194
• LogD (pH = 7.4): -0.22951545
• Log P: 0.7133103
• 摩尔折射率: 97.4024 cm^3
• 极化性: 38.09861 Å^3
• 极化表面积: 127.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid
• 熔点: 143-155°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E925113

Ethyl 4-[β-(5-Methylpyrazine-2-carboxamido)ethyl]benzene Sulfonamide Carbamate is an intermediate in the synthesis of Glipizide (G410225).

参考文献

• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 36, 769 (2004)
• Youssef, N., et al.: Chem. Pharm. Bull., 55, 541 (2004)