5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 30139
• 分子式: C8H11N3O4
• 平均质量: 213.19064
• 单一同位素质量: 213.07495585
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN(C)C
• Canonical SMILES: CN(Cc1c(=O)[nH]c(=O)[nH]c1C(=O)O)C
• InChI: InChI=1S/C8H11N3O4/c1-11(2)3-4-5(7(13)14)9-8(15)10-6(4)12/h3H2,1-2H3,(H,13,14)(H2,9,10,12,15)
• InChIKey: RGQSUXJZSSRCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: 5-[(dimethylamino)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
• 别名: 5-Dimethylaminomethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid; 5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

登记号

• MDL号: MFCD01346685
• PubChem SID: 160993446
• PubChem CID: 1514892

理论计算性质

• Acid pKa: 2.9188802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.135713
• LogD (pH = 7.4): -4.1625767
• Log P: -4.135862
• 摩尔折射率: 51.1332 cm^3
• 极化性: 19.138435 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.363

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%