alpha-Fluoro-beta-ureidopropionic acid

Base Information

• Chemical Name: alpha-Fluoro-beta-ureidopropionic acid
• CAS No.: 5006-64-4
• Molecular Formula: C4H7 F N2 O3
• Molecular Weight: 150.11
• European Community (EC) Number: 805-611-3
• UNII: 0BXG1I9G0W
• DSSTox Substance ID: DTXSID50964507
• Nikkaji Number: J128.647A
• Wikidata: Q27149673
• ChEMBL ID: CHEMBL3544570
• Mol file: 5006-64-4.mol

Synonyms:2-fluoro-3-ureidopropionic acid;alpha-fluoro-beta-ureidopropionic acid;FUPA

Chemical Property of alpha-Fluoro-beta-ureidopropionic acid

Chemical Property:

• Vapor Pressure: 3.04E-05mmHg at 25°C
• Melting Point: 157-159°C
• Boiling Point: 331.3°Cat760mmHg
• PKA: 2.30±0.10(Predicted)
• Flash Point: 154.2°C
• PSA: 93.41000
• Density: 1.434g/cm³
• LogP: -0.01790
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated)
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 150.04407025
• Heavy Atom Count: 10
• Complexity: 149

Purity/Quality:

98% ^*data from raw suppliers

N-Carbamoyl-2-fluoro-β-alanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(=O)O)F)NC(=O)N
• Uses: A metabolite of Capecitabine A labelled metabolite of Capecitabine