| CAS Number | 205754-32-1 |
| Catalog Number | AG002ABW(AGN-PC-07A20J) |
| Chemical Name | rac 8-Hydroxy Efavirenz |
| IUPAC Name | 6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one |
| 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) |
| InChI Key | OOVOMPCQLMFEDT-UHFFFAOYSA-N |
| MDL Number | MFCD09840726 |
| Molecular Formula | C14H9ClF3NO3 |
| Molecular Weight | 331.6744 |
| SMILES | Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC3CC3)C(F)(F)F |
| Synonyms | rac 8-Hydroxy Efavirenz,
205754-32-1,
SCHEMBL1152018,
ACM205754321,
BC282997,
RT-015352,
FT-0669576,
J-013429,
P450 (CYP) metabolite|||Phase I metabolite of efavirenz||| CYP2B6 reference metabolite,
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-8-hydroxy-4-(trifluoromethyl)-,
4-(Trifluoromethyl)-4-(cyclopropylethynyl)-6-chloro-8-hydroxy-1,2-dihydro-4H-3,1-benzoxazine-2-one,
8-hydroxy efavirenz,
rac8-HydroxyEfavirenz,
AIDS110291,
CID9840539,
205754-33-2,
|
| Complexity | 551 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.675g/mol |
| Monoisotopic Mass | 331.022g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 58.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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