5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 34383
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: c1([nH]c(=O)[nH]c(=O)c1CO)C
• Canonical SMILES: OCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11)
• InChIKey: XBAVGYMDOXCWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-hydroxymethyl-6-methyluracil
• 别名: 5-(Hydroxymethyl)-6-methylpyrimidine-2,4(1H,3H)-dione; 5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• CAS号: 147-61-5
• MDL号: MFCD00023156
• PubChem SID: 160997690
• PubChem CID: 8983

理论计算性质

• Acid pKa: 9.871376
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5384572
• LogD (pH = 7.4): -1.5398867
• Log P: -1.5384389
• 摩尔折射率: 37.9202 cm^3
• 极化性: 13.98831 Å^3
• 极化表面积: 78.43 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: 326 - 328°C
• 疏水性(logP): -1.645

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds