6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 78275
• 分子式: C5H6N2O2S
• 平均质量: 158.17834
• 单一同位素质量: 158.01499844
• SMILES: n1c([nH]c(=O)cc1O)SC
• Canonical SMILES: CSc1nc(O)cc(=O)[nH]1
• 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: 6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-2-(methylsulfanyl)-3H-pyrimidin-4-one
• 别名: 6-羟基-2-甲硫基-4(3H)-嘧啶酮; 4-Hydroxy-2-(methylthio)pyrimidin-6(1H)-one; 4,6-Dihydroxy-2-(methylthio)pyrimidine; 2-(Methylsulphanyl)pyrimidine-4,6-diol; 6-Hydroxy-2-(methylthio)pyrimidin-4(3H)-one; 2-Methylthio-4,6-pyrimidinedione; 6-Hydroxy-2-methylthio-4(3H)-pyrimidinone

登记号

• CAS号: 1979-98-2
• EC号: 217-839-5
• MDL号: MFCD00006087
• PubChem SID: 162043059
• PubChem CID: 74795

理论计算性质

• Acid pKa: 8.56371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.000486
• LogD (pH = 7.4): 0.97538316
• Log P: 1.0008183
• 摩尔折射率: 48.5475 cm^3
• 极化性: 14.693677 Å^3
• 极化表面积: 61.69 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

• 熔点: >300°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%