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rac 8,14-Dihydroxy Efavirenz-[d4]

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General Information
Catalog: BLP-003992
CAS: 1189859-26-4
Molecular Formula: C14H5D4ClF3NO4
Molecular Weight: 351.7

Chemical Structure

Description	rac 8,14-Dihydroxy Efavirenz-[d4], is the labelled analogue of rac 8,14-Dihydroxy Efavirenz, which is a metabolite of Efavirenz. Efavirenz is an antiretroviral medication used to treat and prevent HIV/AIDS.
Synonyms	rac 8,14-Dihydroxy Efavirenz D4; 6-Chloro-8-hydroxy-4-{[1-hydroxy(2H4)cyclopropyl]ethynyl}-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
IUPAC Name	6-chloro-8-hydroxy-4-[2-(2,2,3,3-tetradeuterio-1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CAS	1189909-96-3 (unlabelled)
Isomeric SMILES	[2H]C1(C(C1(C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)O)([2H])[2H])[2H]
Canonical SMILES	C1CC1(C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)O
InChI	InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)/i1D2,2D2
InChI Key	WILFXLMJFSKQRP-LNLMKGTHSA-N
Boiling Point	416.4±45.0°C at 760 mmHg
Melting Point	182-184°C
Purity	97% by CP; 98% atom D
Density	1.7±0.1 g/cm3
Solubility	Soluble in Acetonitrile, Methanol
Appearance	White to Off-white Solid
Storage	Store at-20°C