2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase编号: 102833
• 分子式: C5H4N2O4
• 平均质量: 156.09626
• 单一同位素质量: 156.01710662
• SMILES: OC(=O)c1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)[nH]c1=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-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: steviolbioside
• 别名: 异乳清酸; 脲嘧啶-5-羧酸; 2,4-二羟基嘧啶-5-羧酸; Uracil-5-carboxylic acid; 2,4-Dihydroxypyrimidine-5-carboxylic acid; 2,4-Dihydroxypyrimidine-5-carboxylic acid; Isoorotic acid; URACIL-5-CARBOXYLIC ACID; 2,4-Dihydroxypyrimidine-5-carboxylic acid; 5-CARBOXYURACIL; Uracil 5-carboxylic acid

登记号

• CAS号: 59299-01-3; 23945-44-0
• EC号: 245-947-2
• MDL号: MFCD00006023
• PubChem SID: 24847711; 162090288
• PubChem CID: 90301

理论计算性质

• Acid pKa: 2.8004754
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9085512
• LogD (pH = 7.4): -4.764243
• Log P: -1.2680479
• 摩尔折射率: 32.0436 cm^3
• 极化性: 12.221098 Å^3
• 极化表面积: 95.5 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: 283 °C (dec.)(lit.); 283°C (dec.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H4N2O4

详细说明

MP Biomedicals - 02103206

Crystalline

MP Biomedicals - 05205790

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126268

包装
1, 5 g in glass bottle