2-sulfanylpyrimidine-4,6-diol

• ChemBase编号: 69795
• 分子式: C4H4N2O2S
• 平均质量: 144.15176
• 单一同位素质量: 143.99934838
• SMILES: c1(nc(cc(n1)O)O)S
• Canonical SMILES: Oc1cc(O)nc(n1)S
• InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)
• InChIKey: STUQITWXBMZUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanylpyrimidine-4,6-diol
• IUPAC传统名: 4,6-dihydroxy-2-thiopyrimidine
• 别名: 4,6-Dihydroxy-2-mercaptopyrimidine; Hexahydropyrimidine-4,6-dione-2-thione; 2-Thio-4,6-dioxypyrimidine; NSC 4733; 2-Thiobarbituric Acid; 4,6-Dihydroxy-2-mercaptopyrimidine

登记号

• CAS号: 504-17-6
• PubChem SID: 162035520
• PubChem CID: 1268265

理论计算性质

• Acid pKa: 8.406274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4029946
• LogD (pH = 7.4): 1.3642874
• Log P: 1.4035131
• 摩尔折射率: 35.2669 cm^3
• 极化性: 12.923484 Å^3
• 极化表面积: 66.24 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: Off-White to Yellow Solid
• 熔点: >245°C (dec.)

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - T344375

Used to quantitate lipopolysaccharides, carrageenan, and sialic acids. Used to detect lipid hydroperoxides and lipid oxidation.CONTROLLED SUBSTANCE