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(Rac) -8-Hydroxy-efavirenz

CAT: 0804-HY-131422-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131422-01Size:1 mg
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Description
(Rac) -8-Hydroxy-efavirenz is a metabolite of Efavirenz , a non-nucleoside HIV-1 reverse transcriptase inhibitor[1].
CAS Number
205754-32-1
UNSPSC
12352005
Hazard Statement
H302, H319, H372, H410
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Smiles
O=C1NC2=C(O)C=C(Cl)C=C2C(C(F)(F)F)(C#CC3CC3)O1
Molecular Formula
C14H9ClF3NO3
Molecular Weight
331.67
Precautions
H302, H319, H372, H410
References & Citations
[1]Deng Y, et al. Rapid identification of efavirenz metabolites in rats and humans by ultra high performance liquid chromatography combined with quadrupole time-of-flight tandem mass spectrometry. J Sep Sci. 2015 May;38 (9) :1529-36.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

rac 8-Hydroxy Efavirenz
CAS Number205754-32-1
PubChem CID9840539
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.67
XLogP3.7
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity551
SMILES
C1CC1C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)
InChIKey
OOVOMPCQLMFEDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of rac 8-Hydroxy Efavirenz
CAS: 205754-32-1
CID: 9840539
Formula: C14H9ClF3NO3
MW: 331.67
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.67
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass331.0223053
Monoisotopic Mass331.0223053
Topological Polar Surface Area58.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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