4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol

• ChemBase编号: 92440
• 分子式: C6H9N3O2S
• 平均质量: 187.21956
• 单一同位素质量: 187.04154754
• SMILES: n1c(O)c(ns1)N1CCOCC1
• Canonical SMILES: Oc1nsnc1N1CCOCC1
• InChI: InChI=1S/C6H9N3O2S/c10-6-5(7-12-8-6)9-1-3-11-4-2-9/h1-4H2,(H,8,10)
• InChIKey: DWUZILHYAJBUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol
• IUPAC传统名: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol
• 别名: 4-(Morpholin-4-yl)-1,2,5-thiadiazol-3-ol; 4-(3-Hydroxy-1,2,5-thiadiazol-4-yl)morpholine; 3-Hydroxy-4-(morpholin-4-yl)-1,2,5-thiadiazole; 4-(4-Morpholinyl)-1,2,5-thiadiazol-3(2H)-one; 3-Hydroxy-4-morpholino-1,2,5-thiadia-zole; 3-Morpholino-4-hydroxy-1,2,5-thiadiazole; 3-Hydroxy-4-morpholino-1,2,5-thiazole; 4-Morpholin-4-yl-[1,2,5]thiadiazol-3-ol

登记号

• CAS号: 30165-97-0
• MDL号: MFCD01820806
• PubChem SID: 162079138
• PubChem CID: 544354

理论计算性质

• Acid pKa: 4.657405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35712114
• LogD (pH = 7.4): -0.16066664
• Log P: 1.1305906
• 摩尔折射率: 46.9452 cm^3
• 极化性: 16.491337 Å^3
• 极化表面积: 58.48 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

• 溶解度: Dichloromethane
• 外观: Off-White Solid
• 熔点: 192 - 194°C; 203°C
• 疏水性(logP): 1.566

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - H948475

An intermediate for the preparation of Timolol

参考文献

• Bodor, N., et al.: J. Med. Chem., 31, 100 (1988)