3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

• ChemBase编号: 18835
• 分子式: C7H8N2O4
• 平均质量: 184.14942
• 单一同位素质量: 184.04840675
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c10-5-1-3-9(7(13)8-5)4-2-6(11)12/h1,3H,2,4H2,(H,11,12)(H,8,10,13)
• InChIKey: LREWQDQQBBUISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoic acid
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid; 3-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid; 3-(2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid

登记号

• CAS号: 2950-82-5
• MDL号: MFCD20502559; MFCD01471154
• PubChem SID: 160982142
• PubChem CID: 96419

理论计算性质

• Acid pKa: 3.9688554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4560468
• LogD (pH = 7.4): -4.0951343
• Log P: -0.9166189
• 摩尔折射率: 41.65 cm^3
• 极化性: 15.808021 Å^3
• 极化表面积: 86.71 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: -1.391

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C7H8N2O4

详细说明

Sigma Aldrich - CBR00556

Other Notes
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