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Basic information
- CAS
205754-33-2- Standard SMILES
O=C1Nc2c(O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1- InChIKey
OOVOMPCQLMFEDT-ZDUSSCGKSA-N- Molecular formula
- C14H9ClF3NO3
- Average molar mass
- 331.677 g/mol
- Monoisotopic mass
- 331.02230549
Names & identifiers
- Preferred name
- 6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,8-diol
- IUPAC
- (4S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,8-diol
- English name
- Rac 8-hydroxy efavirenz
- Molecular formula
- C14H9ClF3NO3
- Molecular weight
- 331.67
Names & synonyms
8-HydroxyEfavirenzRac 8-hydroxy efavirenz8-hydroxy Efavirenz (Standard)8-Hydroxyefavirenz/205754-33-2Efavirenz Impurity 11(8-Hydroxy Efavirenz)(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one6-Chloro-4-(cyclopropyl-d4-ethynyl)-1,4-dihydro-8-hydroxy-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one2H-3,1-Benzoxazin-2-one,6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-8-hydroxy-4-(trifluoromethyl)-, (4S)-(S)-6-Chloro-4-(cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-8-hydroxy-4-(trifluoromethyl)-, (4S)-
Database identifiers
- CAS
205754-33-2- PubChem CID
- 487643
- DTXSID
DTXSID50942769- ChEMBL
CHEMBL1309- UNII
- P8S49CKH6L
- Nikkaji
- J1.525.087I
Properties
Physicochemical properties
- Melting point
- 144 · 144-154°C
- Boiling point
- 373.6 · 373.6±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Acetonitrile: soluble; DMSO: soluble; Methanol: soluble
- form
- A solid
- pka
- 7.18 · 7.18±0.40(Predicted)
- color
- White to off-white
- 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)/t13-/m0/s1
- InChIKey
- OOVOMPCQLMFEDT-ZDUSSCGKSA-N
- SMILES
- N1C2=C(O)C=C(Cl)C=C2[C@@](C#CC2CC2)(C(F)(F)F)OC1=O
- FDA UNII
- 8 S49CKH6L · P8S49CKH6L
Chemistry & industry
Applications
Description8-hydroxy Efavirenz is a major oxidative metabolite of the non-nucleoside reverse transcriptase inhibitor efavirenz . 8-hydroxy Efavirenz is formed when efavirenz is metabolized by the cytochrome P450 (CYP) isoform CYP2B6. It induces apoptosis in rat primary hippocampal neurons and loss of dendritic spines in rat primary hippocampal neuronal cultures when used at a concentration of 0.01 μM.
UsesA labellebed metabolite of Efavirenz, a nonnucleoside HIV-1 reverse transcriptase inhibitor
Uses8-Hydroxy Efavirenz is a metabolite of Efavirenz (E425000), a nonnucleoside HIV-1 reverse transcriptase inhibitor.
Suppliers29 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
Related reactions
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Compound notes
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