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O-tert-Butyl-2-hydroxy Efavirenz-[13C6]

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O-tert-Butyl-2-hydroxy Efavirenz-[13C6]

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General Information
Catalog: BLP-006526
Molecular Formula: C12[13C]6H19ClF3NO3
Molecular Weight: 395.75

Chemical Structure

Description	O-tert-Butyl-2-hydroxy Efavirenz-[13C6] is the labelled analogue of O-tert-Butyl-2-hydroxy Efavirenz, which is used in the synthesis of Efavirenz, a potent non-nucleoside HIV-1 reverse transcriptase inhibitor.
Synonyms	[U-Ring-13C6]-[4-chloro-2-[3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propynyl]phenyl]-, 1,1-dimethylethyl ester carbamic acid; O-tert-Butyl-2-hydroxy Efavirenz-13C6; tert-Butyl (4-Chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl)carbamate-13C6; N-[4-Chloro-2-[3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propyn-1-yl]phenyl]-carbamic Acid 1,1-Dimethylethyl Ester-13C6
IUPAC Name	tert-butyl N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
Related CAS	201218-08-8 (unlabelled)
Canonical SMILES	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C(C#CC2CC2)(C(F)(F)F)O
InChI	InChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(24)23-14-7-6-12(19)10-13(14)17(25,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,25H,4-5H2,1-3H3,(H,23,24)/i6+1,7+1,10+1,12+1,13+1,14+1
InChI Key	GHCJVKSQWMFUFL-YYXWLUNRSA-N
Purity	98%

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