5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate

• ChemBase编号: 9716
• 分子式: C5H5FN2O5
• 平均质量: 192.1020032
• 单一同位素质量: 192.01824949
• SMILES: c1(=O)[nH]c(c(c(=O)[nH]1)F)C(=O)O.O
• Canonical SMILES: O=c1[nH]c(=O)c(c([nH]1)C(=O)O)F.O
• InChI: InChI=1S/C5H3FN2O4.H2O/c6-1-2(4(10)11)7-5(12)8-3(1)9;/h(H,10,11)(H2,7,8,9,12);1H2
• InChIKey: LODRRYMGPWQCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate
• IUPAC传统名: 5-fluoroorotic acid hydrate
• 别名: 2,6-Dihydroxy-5-fluoropyrimidine-4-carboxylic acid; 5-Fluorouracil-4-carboxylic acid; 5-Fluoroorotic acid monohydrate; 2,6-Dihydroxy-5-fluor-pyrimidin-4-carbonsäure; 5-Fluor-uracil-4-carbonsäure; 5-Fluoroorotic acid hydrate; 5-FOA; 5-Fluoroorotic acid monohydrate 98%; 5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate

登记号

• CAS号: 207291-81-4; 220141-70-8
• EC号: 211-876-0
• MDL号: MFCD00150658
• PubChem SID: 160973023; 24870769; 24894877; 24866613
• PubChem CID: 16212749

理论计算性质

• Acid pKa: 2.2479122
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.11938
• LogD (pH = 7.4): -5.2564626
• Log P: -1.0282216
• 摩尔折射率: 33.4775 cm^3
• 极化性: 12.184251 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

• 溶解度: 4 M NH4OH: soluble50 mg/mL, clear, faintly yellow
• 熔点: 255(dec.)°C; 278 °C (dec.)(lit.); 278°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon/Store at -20oC; IRRITANT
• RTECS编号: UV7800000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%; ≥99.0% (TLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3FN2O4 · xH2O

详细说明

Apollo Scientific Ltd - PC4054

Useful in the selection of orotidine-5'-phosphatedecarboxylase mutants in Saccharomycescerevisiae: Genetics, 1984, 107, 179.

Sigma Aldrich - 47190

Application
Useful in the selection of orotidine-5′-phosphate decarboxylase mutants of Saccharomyces cerevisiae.
Other Notes
Selective agent in yeast molecular genetics1

Sigma Aldrich - F5013

Application
Useful in the selection of orotidine-5′-phosphate decarboxylase mutants of Saccharomyces cerevisiae.
包装
1 g in poly bottle
50, 250 mg in poly bottle

Sigma Aldrich - 425133

Application
Useful in the selection of orotidine-5′-phosphate decarboxylase mutants of Saccharomyces cerevisiae.
包装
50, 250 mg in glass bottle