1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 133877
• 分子式: C6H8N2O2
• 平均质量: 140.13992
• 单一同位素质量: 140.05857751
• SMILES: Cc1cn(c(=O)[nH]c1=O)C
• Canonical SMILES: Cc1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
• InChIKey: GKMIDMKPBOUSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,5-dimethyl-3H-pyrimidine-2,4-dione
• 别名: 1-MethylH; 1MT; 2,4-Dihydroxy-1,5-dimethylpyrimidine; 1-Methylthymine

登记号

• CAS号: 4160-72-9
• MDL号: MFCD00047494
• PubChem SID: 24897172; 162228154
• PubChem CID: 95961

理论计算性质

• Acid pKa: 10.023827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2360773
• LogD (pH = 7.4): -0.2370841
• Log P: -0.23606445
• 摩尔折射率: 35.2231 cm^3
• 极化性: 13.29664 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - M7636

Application
1-Methylthymine (1MT) is used in studies of electronic and vibrational spectra, tautomer stabilization using PtII complexes, the "dark state" of isolated 1MT, and AT-analog base pairing.