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· · COA & SDS available for every product · Same-day shipping on in-stock items simotinib - Moligand™ , Epidermal growth factor receptor erbB1 inhibitor, CAS No.944258-89-3, Epidermal growth factor receptor erbB1 inhibitor
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. Synonyms
SIM-6802 | 4-QUINAZOLINAMINE, N-(3-CHLORO-4-FLUOROPHENYL)-6-(2-(5,8-DIOXA-10-AZADISPIRO(2.0.4.3)UNDEC-10-YL)ETHOXY)-7-METHOXY- | Simotinib | AKOS040754924 | N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methox
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
SIM-6802 | 4-QUINAZOLINAMINE, N-(3-CHLORO-4-FLUOROPHENYL)-6-(2-(5,8-DIOXA-10-AZADISPIRO(2.0.4.3)UNDEC-10-YL)ETHOXY)-7-METHOXY- | Simotinib | AKOS040754924 | N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methox
Specifications & Purity
Moligand™
Mechanism of action
Epidermal growth factor receptor erbB1 inhibitor
Product Properties Names and Identifiers Canonical Smiles COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCN4CC5(CC5)C6(C4)OCCO6 IUPAC Name N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine InChIKey OXWUWXCJDBRCCG-UHFFFAOYSA-N INCHI 1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30) Isomeric SMILES COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCN4CC5(CC5)C6(C4)OCCO6 Alternate CAS 944258-89-3 PubChem CID 16735117 MeSH Entry Terms N-(3-chloro-4-fluorophenyl)-6-(2-(5, 8-dioxa-11-azadispiro(2.0.4.3)undec-11-yl)ethoxy)-7-methoxy-4-quinazolinamine;simotinib Molecular Weight 500.9
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Diazanaphthalenes Subclass Benzodiazines Intermediate Tree Nodes Quinazolines Direct Parent Quinazolinamines Alternative Parents Aniline and substituted anilines Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives Ketals Chlorobenzenes Fluorobenzenes Aryl chlorides N-alkylpyrrolidines Imidolactams Aryl fluorides 1,3-dioxolanes Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organochlorides Organofluorides Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Quinazolinamine - Anisole - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Ketal - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - N-alkylpyrrolidine - Benzenoid - Imidolactam - Meta-dioxolane - Pyrrolidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Oxacycle - Ether - Acetal - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organopnictogen compound - 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 Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 500.900 g/mol XLogP3 4.000 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 9 Rotatable Bond Count 7 Exact Mass 500.163 Da Monoisotopic Mass 500.163 Da Topological Polar Surface Area 78.000 Ų Heavy Atom Count 35 Formal Charge 0 Complexity 742.000 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
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