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Nitisinone-[13C6]

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General Information
Catalog: BLP-012485
CAS: 1246815-63-3
Molecular Formula: C8[13C]6H10F3NO5
Molecular Weight: 335.18

Chemical Structure

Description	Nitisinone-[13C6] is the labelled analogue of Nitisinone, which is an inhibitor of the enzyme 4-hydroxyphenylpyruvate dioxygenase.
Synonyms	Nitisinone 13C6; 2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione-13C6; Orfadin-13C6
IUPAC Name	2-[2-nitro-4-(trifluoromethyl)benzoyl](1,2,3,4,5,6-13C6)cyclohexane-1,3-dione
Related CAS	104206-65-7 (unlabelled)
Isomeric SMILES	[13CH2]1[13CH2][13C](=O)[13CH]([13C](=O)[13CH2]1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES	C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI	InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2/i1+1,2+1,3+1,10+1,11+1,12+1
InChI Key	OUBCNLGXQFSTLU-GRIYWAASSA-N
Melting Point	>134°C (dec.)
Purity	95% by HPLC; 95% atom 13C
Density	1.5±0.1 g/cm3
Solubility	Soluble in Chloroform, Ethyl Acetate
Appearance	Light Beige to Tan Solid
Storage	Store at -20°C