Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Efavirenz is a non-nucleoside reverse transcriptase inhibitor (NNRTI).
| ALogP | 4 |
|---|
| Pubchem Sid | 504753905 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504753905 |
| Sonrisas canónicas | C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
| IUPAC Name | (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one |
| InChIKey | XPOQHMRABVBWPR-ZDUSSCGKSA-N |
| 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 |
| Isómeros SMILES | C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
| WGK Alemania | 3 |
| Peso molecular | 315.67 |
| Reaxy-Rn | 8395997 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8395997&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzoxazines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazines |
| Alternative Parents | Ynones Benzenoids Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazine - Aryl chloride - Aryl halide - Ynone - Benzenoid - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). |
| External Descriptors | organofluorine compound - organochlorine compound - cyclopropanes - acetylenic compound - benzoxazine |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
| Certificate of Analysis | Jan 26, 2026 | E135556 | |
| Certificate of Analysis | Dec 12, 2025 | E135556 | |
| Certificate of Analysis | Nov 06, 2025 | E135556 | |
| Certificate of Analysis | Nov 12, 2024 | E135556 | |
| Certificate of Analysis | Sep 21, 2023 | E135556 | |
| Certificate of Analysis | Sep 21, 2023 | E135556 | |
| Certificate of Analysis | Sep 21, 2023 | E135556 | |
| Certificate of Analysis | Mar 15, 2023 | E135556 | |
| Certificate of Analysis | May 11, 2022 | E135556 |
| Solubilidad | Insoluble in water; Very soluble in Methanol,Ethanol |
|---|---|
| Sensibilidad | heat sensitive |
| Rotación específica [α] | -95° (C=1,MeOH) |
| Punto de fusión (°C) | 138 °C |
| Peso molecular | 315.670 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 315.027 Da |
| Monoisotopic Mass | 315.027 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 519.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Andere Clement Miruka, Xiaoting Gao, Yinyin Zhang, Samuel A. Iwarere, Pengcheng Luo, Austin O. Aluoch, Geoffrey Otieno, Han Zhang, Yanan Liu. (2024) Efficacy and mechanistic insights into dielectric barrier discharge plasma degradation of antiretroviral drug efavirenz. Journal of Environmental Chemical Engineering, [PMID:] [10.1016/j.jece.2024.113375] |
| 2. Bo Wang, Xu Ma, Xinggao Wang, Yuxuan Chen, Quan Zhou, Abdullah Al Mamun, Guozhen Wang, Shuanghu Wang, Xiaoxin Ma. (2025) Impact of Dihydrocapsaicin on the Metabolism of Efavirenz In Vitro and In Vivo. Pharmacology Research & Perspectives, 13 (6): (e70189). [PMID:41286578] [10.1002/prp2.70189] |
| 3. Xiu Chen, Xiaoyi Pan, Jieping Zhao, Huihui Jin, Hengbin Zhang, Yongbiao Song, Hui Zhou, Jianbiao Yao, Huidi Jiang. (2025) Interactions of neocryptotanshinone and human cytochrome P450 in silico and in vitro. TOXICOLOGY IN VITRO, [PMID:41419033] [10.1016/j.tiv.2025.106191] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →