2-sulfanylpyrimidin-4-ol

• ChemBase编号: 80216
• 分子式: C4H4N2OS
• 平均质量: 128.15236
• 单一同位素质量: 128.00443376
• SMILES: n1c(ccnc1S)O
• Canonical SMILES: Oc1ccnc(n1)S
• InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanylpyrimidin-4-ol
• IUPAC传统名: thiouracil
• 别名: 2-Mercaptopyrimidin-4-ol; 4-Hydroxy-2-mercaptopyrimidine; 4-Hydroxypyrimidine-2-thiol; 2-mercaptopyrimidin-4-ol; 2-Mercapto-4-hydroxypyrimidine; 2-Mercapto-4-pyrimidinol; 2-Mercapto-4-pyrimidinone; Antagothyroil; Deracil; NSC 19473; NSC 290412; NSC 290413; NSC 290414; Nobilen; Thiouracil; 2-Thiouracil

登记号

• CAS号: 141-90-2; 80275-68-9
• MDL号: MFCD00044203
• PubChem SID: 162067336
• PubChem CID: 1269845

理论计算性质

• Acid pKa: 8.593146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1122825
• LogD (pH = 7.4): 1.0866802
• Log P: 1.1126208
• 摩尔折射率: 32.9725 cm^3
• 极化性: 12.253575 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 301-303°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful

详细说明

Toronto Research Chemicals - T375400

Reagent used in the preparation of Antithyroid agents.

参考文献

• Toropov, A., et al.: Eur. J. Med. Chem., 45, 3581 (2010)
• Daniels, C., et al>.: J. Bacteriol., 192, 2169 (2010)
• Castillo-Garit, J., et al.: Eur. J. Pharm. Sci., 39, 30 (2010)