N-Benzylefavirenz - CAS 174819-21-7

Catalog:	BB057842
Product Name:	N-Benzylefavirenz
CAS:	174819-21-7
Synonyms:	N-(4-Methoxybenzyl)efavirenz; (-)-N-(4-Methoxybenzyl)efavirenz

Technical Data

IUPAC Name:	(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
Description:	An impurity of Efavirenz. Efavirenz is an antiretroviral medication used for the treatment of HIV/AIDS.
Molecular Weight:	435.83
Molecular Formula:	C22H17ClF3NO3
Canonical SMILES:	COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)C(OC2=O)(C#CC4CC4)C(F)(F)F
InChI:	InChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1
InChI Key:	BKYROQXKHLSLOS-NRFANRHFSA-N
Melting Point:	112-114°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	Amber Vial, -20°C Freezer, Under inert atmosphere
References:	Pierce, M. et al. J. Org. Chem., 63, 8536 (1998); Young, S.D., et al. Antimicrob. Ag. Chemother., 39, 2602 (1995),.

Complexity:	720
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	435.0849056
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	435.0849056
Rotatable Bond Count:	4
Topological Polar Surface Area:	38.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7