2,4-dihydroxypyrimidine-5-carboxylic acid

• ChemBase编号: 67354
• 分子式: C5H4N2O4
• 平均质量: 156.09626
• 单一同位素质量: 156.01710662
• SMILES: c1(nc(c(cn1)C(=O)O)O)O
• Canonical SMILES: Oc1ncc(c(n1)O)C(=O)O
• InChI: InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dihydroxypyrimidine-5-carboxylic acid
• IUPAC传统名: 2,4-dihydroxypyrimidine-5-carboxylic acid; steviolbioside
• 别名: 一水合尿嘧啶 -5-羧酸; 2,4-Dihydroxypyrimidine-5-carboxylic acid; Uracil-5-carboxylic acid; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid; 5-Carboxy-2,4-dihydroxypyrimidine; 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic Acid; Isoorotic Acid, Uracil-5-carboxylic Acid; 5-Carboxyuracil; NSC 79561; 2,4-Dihydroxypyrimidine-5-carboxylic Acid, Hydrate; 2,4-Dihydroxypyrimidine-5-carboxylic acid; Isoorotic acid; Uracil-5-carboxylic acid

登记号

• CAS号: 23945-44-0
• EC号: 245-947-2
• MDL号: MFCD00006023; MFCD00075737
• PubChem SID: 162033089
• PubChem CID: 90301

理论计算性质

• Acid pKa: 3.5996547
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.87226284
• LogD (pH = 7.4): -2.319734
• Log P: 1.0234313
• 摩尔折射率: 34.1998 cm^3
• 极化性: 12.384796 Å^3
• 极化表面积: 103.54 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

• 溶解度: DMSO
• 外观: White Solid
• 熔点: >300°C dec.; ca 283°C dec.

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 是

产品相关信息

• 纯度: 95+%; 97%; 97+%
• 分类: Derivatives & analogs of Natural Compounds