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Firocoxib-[d4]

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Firocoxib-[d4]

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General Information
Catalog: BLP-005472
CAS: 1325700-11-5
Molecular Formula: C17H16D4O5S
Molecular Weight: 340.43

Chemical Structure

Description	Firocoxib-[d4] is the labelled analogue of Firocoxib. Firocoxib is a nonsteroidal anti-inflammatory drug of the COX-2 inhibitor class.
Synonyms	3-[(Cyclopropyl-d4)methoxy)]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; Equioxx-d4; Firocoxib D4
IUPAC Name	5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]furan-2-one
Related CAS	189954-96-9 (unlabelled)
Canonical SMILES	CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
InChI	InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3/i4D2,5D2
InChI Key	FULAPETWGIGNMT-CQOLUAMGSA-N
Boiling Point	563.9±50.0°C at 760 mmHg
Melting Point	85-86°C
Purity	98% by CP; 99% atom D
Density	1.3±0.1 g/cm3
Solubility	Soluble in Chloroform, Methanol
Appearance	White Solid
Storage	Store at -20°C