10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
6H05 6H05 is a selective, and allosteric inhibitor of oncogenic K-Ras(G12C) .
Targets
K-Ras(G12C)
In vitro
6H05 gives the greatest degree of modification, which allosterically modifies the oncogenic G12C mutant of highly homologous protein H-Ras without affecting wild-type K-Ras. . Furthermore, 6H05 can be used as an intermediate for the synthesis of other oncogenic K-Ras(G12C) inhibitors.
| ALogP | 1.174 |
|---|---|
| HBD数 | 1 |
| 回転可能な結合 | 12 |
| パブケム・シド | 528762608 |
|---|---|
| カノニカル・スマイル | CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl.C(=O)(C(F)(F)F)O |
| IUPAC Name | 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid |
| InChIKey | YNMYIJSFFJXIRV-UHFFFAOYSA-N |
| INCHI | 1S/C20H30ClN3O2S3.C2HF3O2/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3,(H,22,26);(H,6,7) |
| 異性体SMILES | CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl.C(=O)(C(F)(F)F)O |
| PubChem CID | 86208069 |
| 分子量 | 590.14 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| 分類 | Piperidines |
| Subclass | N-acylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acylpiperidines |
| Alternative Parents | Piperidinecarboxamides Thiophenol ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Alpha-halocarboxylic acids Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyldisulfides Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Carbonyl compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | N-acyl-piperidine - Piperidinecarboxamide - Aryl thioether - Thiophenol ether - Halobenzene - Chlorobenzene - Alkylarylthioether - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Tertiary carboxylic acid amide - Tertiary amine - Secondary carboxylic acid amide - Dialkyldisulfide - Carboxamide group - Amino acid or derivatives - Organic disulfide - Tertiary aliphatic amine - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
| External Descriptors | Not available |
| DMSO（mg / mL） 最大溶解度 | 100 |
|---|---|
| DMSO（mM） 最大溶解度 | 169.4513166 |
| 水（mg / mL） 最大溶解度 | 100 |
| 水（mM） 最大溶解度 | 169.4513166 |
| 分子量 | 590.100 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 11 |
| Exact Mass | 589.112 Da |
| Monoisotopic Mass | 589.112 Da |
| Topological Polar Surface Area | 166.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 581.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 | 2 |
