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Tolcapone-[d4]

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General Information
Catalog: BLP-012628
CAS: 1246816-93-2
Molecular Formula: C14H7D4NO5
Molecular Weight: 277.27

Chemical Structure

Description	Tolcapone-[d4] is the labelled analogue of Tolcapone. Tolcapone is a nitrocatechol-type inhibitor of the enzyme catechol-O-methyltransferase. It can be used to treat Parkinson's disease.
Synonyms	Tolcapone D4; (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl-d4)methanone
IUPAC Name	(3,4-dihydroxy-5-nitrophenyl)-(2,3,5,6-tetradeuterio-4-methylphenyl)methanone
Related CAS	134308-13-7 (unlabelled)
Canonical SMILES	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/i2D,3D,4D,5D
InChI Key	MIQPIUSUKVNLNT-QFFDRWTDSA-N
Boiling Point	485.6±45.0 °C at 760 mmHg
Melting Point	142-144°C
Purity	95% by HPLC; 98% atom D
Density	1.4±0.1 g/cm3
Solubility	Soluble in DMSO, Methanol
Appearance	Dark Yellow Solid
Storage	Store at -20°C