Efavirenz 5mg

CAT: 0628-A15826-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A15826-5Size:5 mg

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CAS Number

154598-52-4

Chemical Information

Efavirenz

Efavirenz is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is an organochlorine compound, an organofluorine compound, a benzoxazine, a member of cyclopropanes and an acetylenic compound.

CAS Number	154598-52-4
PubChem CID	64139
IUPAC Name	(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Molecular Formula	C14H9ClF3NO2
Molecular Weight	315.67
XLogP	4
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	519

SMILES

C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F

InChI

InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

InChIKey

XPOQHMRABVBWPR-ZDUSSCGKSA-N

Chemical Structure

2D Structure

CAS: 154598-52-4

CID: 64139

Formula: C14H9ClF3NO2

MW: 315.67

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	315.67
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	315.0273907
Monoisotopic Mass	315.0273907
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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FC30275-01	Efavirenz

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