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N-Carbamoyl-2-fluoro-β-alanine-[13C3]

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General Information
Catalog: BLP-004931
CAS: 1216798-07-0
Molecular Formula: C[13C]3H7FN2O3
Molecular Weight: 153.09

Chemical Structure

Description	N-Carbamoyl-2-fluoro-β-alanine-[13C3] is the labelled analogue of N-Carbamoyl-2-fluoro-β-alanine, which is a metabolite of Capecitabine.
Synonyms	N-Carbamoyl-2-fluoro-β-alanine-13C3; 3-[(Aminocarbonyl)amino]-2-fluoro-propanoic Acid-13C3; α-Fluoro-β-ureidopropionic Acid-13C3; 2-Fluoro-3-ureidopropionic Acid-13C3
IUPAC Name	3-(carbamoylamino)-2-fluoro(1,2,3-13C3)propanoic acid
Related CAS	5006-64-4 (unlabelled)
Canonical SMILES	C(C(C(=O)O)F)NC(=O)N
InChI	InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/i1+1,2+1,3+1
InChI Key	FKTHAKABFGARQH-VMIGTVKRSA-N
Melting Point	155-156°C
Purity	98%; ≥99% atom 13C
Solubility	Slightly soluble in DMSO, Methanol
Appearance	White Solid
Storage	Store at -20°C under inert atmosphere