O-Desmethyl Gefitinib - Moligand™,≥98% , CAS No.847949-49-9

CAS: 847949-49-9 Cat. No.: O337631 Molecular Weight: 432.88

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-53LPA3P6SI | 4-[(3-Chloro-4-fluorophenyl)amino]-7-hydroxy-6-(3-morpholinopropoxy)quinazoline | BCP15109 | 53LPA3P6SI | Q27261113 | 4-[(3-CHLORO-4-FLUOROPHENYL)AMINO]-6-[3-(4-MORPHOLINYL)PROPOXY]-7-QUINAZOLINOL | 4-(3-chloro-4-fluoroanilino)-6-(3-morp

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

O-Desmethyl Gefitinib is a major metabolite of Gefitinib, which is a potent inhibitor of tyrosine residue phosphorylation in EGFR.

Specifications

Synonyms

UNII-53LPA3P6SI | 4-[(3-Chloro-4-fluorophenyl)amino]-7-hydroxy-6-(3-morpholinopropoxy)quinazoline | BCP15109 | 53LPA3P6SI | Q27261113 | 4-[(3-CHLORO-4-FLUOROPHENYL)AMINO]-6-[3-(4-MORPHOLINYL)PROPOXY]-7-QUINAZOLINOL | 4-(3-chloro-4-fluoroanilino)-6-(3-morp

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O
• IUPAC Name: 4-(3-chloro-4-fluoroanilino)-6-(3-morpholin-4-ylpropoxy)quinazolin-7-ol
• InChIKey: IFMMYZUUCFPEHR-UHFFFAOYSA-N
• INCHI: 1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26)
• Isomeric SMILES: C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O
• Molecular Weight: 432.88
• Reaxy-Rn: 10212082
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10212082&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 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Morpholines Imidolactams Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Secondary amines Hydrocarbon derivatives Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aminopyrimidine - Halobenzene - Fluorobenzene - Chlorobenzene - Morpholine - Aryl chloride - Aryl fluoride - Monocyclic benzene moiety - Imidolactam - Benzenoid - Aryl halide - Pyrimidine - Oxazinane - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Secondary amine - Dialkyl ether - Ether - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organochloride - 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

• Solubility: Soluble in DMSO and Methanol
• Sensitivity: Light sensitive
• Melt Point(°C): 115-120° C
• Molecular Weight: 432.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 432.136 Da
• Monoisotopic Mass: 432.136 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 530.000
• 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