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

• ChemBase ID: 9716
• Molecular Formular: C5H5FN2O5
• Molecular Mass: 192.1020032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate
• IUPAC Traditional name: 5-fluoroorotic acid hydrate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 2.2479122
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.11938
• LogD (pH = 7.4): -5.2564626
• Log P: -1.0282216
• Molar Refractivity: 33.4775 cm^3
• Polarizability: 12.184251 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4 M NH4OH: soluble50 mg/mL, clear, faintly yellow
• Melting Point: 255(dec.)°C; 278 °C (dec.)(lit.); 278°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Store at -20oC; IRRITANT
• RTECS: UV7800000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

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

DETAILS

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.
Packaging
50, 250 mg in glass bottle