≥99.8% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated 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.
| Canonical Smiles | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4.O |
|---|---|
| IUPAC Name | (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide;hydrate |
| InChIKey | BSPLGGCPNTZPIH-IPZCTEOASA-N |
| INCHI | 1S/C24H25ClFN5O2.H2O/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31;/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29);1H2/b6-5+; |
| Isomeric SMILES | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4.O |
| Alternate CAS | 1042385-75-0 |
| PubChem CID | 70693519 |
| MeSH Entry Terms | dacomitinib;N-(4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-2-butenamide;PF 00299804;PF-00299804;PF00299804;Vizimpro |
| Molecular Weight | 488 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Quinazolines |
| Direct Parent | Quinazolinamines |
| Alternative Parents | Methoxyanilines N-arylamides Anisoles Chlorobenzenes Fluorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl chlorides Aryl fluorides Piperidines Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazolinamine - Methoxyaniline - Anisole - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Chlorobenzene - Aminopyrimidine - Halobenzene - Fluorobenzene - Piperidine - Benzenoid - Imidolactam - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
| External Descriptors | Not available |
| Molecular Weight | 488.000 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 487.179 Da |
| Monoisotopic Mass | 487.179 Da |
| Topological Polar Surface Area | 80.400 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 665.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
