2-(methylsulfanyl)pyrimidine-4,6-diol

• ChemBase编号: 54262
• 分子式: C5H6N2O2S
• 平均质量: 158.17834
• 单一同位素质量: 158.01499844
• SMILES: n1c(nc(cc1O)O)SC
• Canonical SMILES: CSc1nc(O)cc(n1)O
• InChI: InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
• InChIKey: AEXCUJUYEZIWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)pyrimidine-4,6-diol
• IUPAC传统名: 2-(methylsulfanyl)pyrimidine-4,6-diol
• 别名: 4,6-二羟基-2-(甲基巯基)嘧啶; 4,6-二羟基-2-甲硫基嘧啶; 2-甲硫基-4,6-嘧啶二酮; 2-Methylsulfanyl-pyrimidine-4,6-diol; 6-Hydroxy-2-(methylthio)-4(3H)-pyrimidinone; 6-Hydroxy-2-(methylthio)-4-pyrimidinone; 2-Methylsulfanylpyrimidine-4,6-diol; NSC 44557; 2-(Methylthio)-4,6-pyrimidinediol; 4,6-Dihydroxy-2-(methylmercapto)pyrimidine; 4,6-Dihydroxy-2-(methylthio)pyrimidine; 2-Methylthio-4,6-pyrimidinedione; 2-(Methylthio)pyrimidine-4,6-diol; 2-(methylsulfanyl)pyrimidine-4,6-diol

登记号

• CAS号: 1979-98-2; 29639-68-7
• EC号: 217-839-5
• MDL号: MFCD00006087
• PubChem SID: 24893363; 162059025
• PubChem CID: 74795

理论计算性质

• Acid pKa: 11.828014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9385219
• LogD (pH = 7.4): 1.9385071
• Log P: 1.938523
• 摩尔折射率: 40.016 cm^3
• 极化性: 14.74447 Å^3
• 极化表面积: 66.24 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: Ethanol; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: >300 °C(lit.)
• 疏水性(logP): -0.742

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 2
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2S

详细说明

Sigma Aldrich - D114804

包装
25 g in glass bottle