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(S)-7-Hydroxy Efavirenz

CAT: 0572-TRC-H805345-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H805345-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
252343-24-1
Synonyms
(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one;
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Oc1cc2NC(=O)O[C@@](C#CC3CC3)(c2cc1Cl)C(F)(F)F
Molecular Formula
C14H9ClF3NO3
Molecular Weight
331.67
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7-Hydroxyefavirenz
CAS Number252343-24-1
PubChem CID40621976
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-7-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#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1
InChIKey
GZMDZAYFVCXHFM-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxyefavirenz
CAS: 252343-24-1
CID: 40621976
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 Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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5742268-hydroxy Efavirenz
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