≥99% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
K-Ras G12C-IN-3 is a novel and irreversible inhibitor of mutant K-ras G12C.IC50 value:Target: K-ras G12C inhibitorFor more information, please see the following patent.Heterocyclic compounds as covalent inhibitors of G12C mutant K-Ras protein useful for treating cancers, and preparation thereofBy Ren, Pingda; Liu, Yi; Li, Liansheng; Feng, Jun; Wu, TaoFrom PCT Int. Appl. (2014), WO 2014152588 A1 20140925.
Form:Solid
| Canonical Smiles | COC1=C(C=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)C(=O)N3CCN(CC3)C(=O)C=C |
|---|---|
| IUPAC Name | 1-[4-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]prop-2-en-1-one |
| InChIKey | RPBHAPLCWWQJAK-UHFFFAOYSA-N |
| INCHI | 1S/C21H19Cl3N2O3/c1-3-20(27)25-6-8-26(9-7-25)21(28)16-11-15(18(24)12-19(16)29-2)14-10-13(22)4-5-17(14)23/h3-5,10-12H,1,6-9H2,2H3 |
| Isomeric SMILES | COC1=C(C=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)C(=O)N3CCN(CC3)C(=O)C=C |
| Alternate CAS | 1629268-19-4 |
| PubChem CID | 92044410 |
| Molecular Weight | 453.75 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Chlorinated biphenyls |
| Direct Parent | Polychlorinated biphenyls |
| Alternative Parents | 4-halobenzoic acids and derivatives Benzamides Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Dichlorobenzenes Alkyl aryl ethers Piperazines Aryl chlorides Acrylic acids and derivatives Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Polychlorinated biphenyl - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - 1,4-dichlorobenzene - Benzoyl - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Halobenzene - Alkyl aryl ether - Chlorobenzene - Piperazine - Aryl chloride - 1,4-diazinane - Aryl halide - Tertiary carboxylic acid amide - Acrylic acid or derivatives - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. |
| External Descriptors | Not available |
| Solubility | DMSO : ≥ 30 mg/mL (66.12 mM) |
|---|---|
| Molecular Weight | 453.700 g/mol |
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 452.046 Da |
| Monoisotopic Mass | 452.046 Da |
| Topological Polar Surface Area | 49.900 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 612.000 |
| 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 | 1 |
