Gefitinib hydrochloride salt - 2mM in DMSO , CAS No.184475-55-6

CAS: 184475-55-6 Cat. No.: G422258 Molecular Weight: 483.37

GRADE & PURITY 2mM in DMSO

Synonyms

ZD1839 hydrochloride | ZD-1839 hydrochloride | 4-(3-chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride | Gefitinib (hydrochloride) | HY-50895A | CCG-269572 | s5098 | F84968 | AS-19174 | SCHEMBL11776 | J-011820 | DT

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Gefitinib is an epidermal growth factor receptor (EGFR)-tyrosine kinase inhibitor and has been shown to increase phosphorylation of c-Jun NH2-terminal kinase (JNK) and p38 mitogen-activated protein kinase (MAPK) in HaCaT cells. Studies suggest that Gefitinib can enhance keratinocyte apoptosis via an EGFR-independent JNK-activation pathway. Research indicates that Gefitinib can induce apoptosis in several cell lines including, HaCaT cells, KG-1, P39, and primary CD34+ myeloblasts. Erlotinib has similar properties to Gefitinib.

Specifications

Synonyms

ZD1839 hydrochloride | ZD-1839 hydrochloride | 4-(3-chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride | Gefitinib (hydrochloride) | HY-50895A | CCG-269572 | s5098 | F84968 | AS-19174 | SCHEMBL11776 | J-011820 | DT

Specifications & Purity

2mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;hydrochloride
• InChIKey: QUINXWLATMJDQF-UHFFFAOYSA-N
• INCHI: 1S/C22H24ClFN4O3.ClH/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);1H
• Isomeric SMILES: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl
• Molecular Weight: 483.37
• Reaxy-Rn: 14998854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14998854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• 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 Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Morpholines Imidolactams Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Hydrochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrochloride - Amine - Organofluoride - Organochloride - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 194-197° C
• Molecular Weight: 483.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 482.129 Da
• Monoisotopic Mass: 482.129 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 545.000
• 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

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