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Product Overview

Product Code

TRC-C365140

CAS Number

209414-26-6

Product Format

Neat

Molecular Formula

C21 H17 Cl F3 N O2

Molecular Weight

407.81

API Family

Efavirenz

Product Categories

TRC, Impurity Reference Materials

Product Type

Impurity

Documentation

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Product Information

Chemical Data

Analyte Name

(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (mixture of 2 diastereomers)

CAS Number

209414-26-6

Molecular Formula

C21 H17 Cl F3 N O2

Molecular Weight

407.81

Accurate Mass

407.09

SMILES

COc1ccc(cc1)C2Nc3ccc(Cl)cc3[C@@](O2)(C#CC4CC4)C(F)(F)F

InChI

InChI=1S/C21H17ClF3NO2/c1-27-16-7-4-14(5-8-16)19-26-18-9-6-15(22)12-17(18)20(28-19,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,19,26H,2-3H2,1H3/t19?,20-/m0/s1

IUPAC

(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

Product Data

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Efavirenz

Product Description

An impurity arising in the synthesis of Efavirenz (E425000).

References: Chen, C., et al.: Enantiomer, 4, 599

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(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine(Mixture of 2 Diastereomers)

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