Desmethyl Erlotinib - ≥98% , CAS No.183321-86-0

CAS: 183321-86-0 Cat. No.: D1444528 Molecular Weight: 379.409 PubChem CID: 10317566

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Desmethyl Erlotinib (OSI-420 free base) is an active metabolite of Erlotinib. Erlotinib is a potent EGFR tyrosin kinase inhibitor. Desmethyl Erlotinib is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO
• IUPAC Name: 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
• InChIKey: KOQIAZNBAWFSQM-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
• Isomeric SMILES: COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO
• PubChem CID: 10317566
• Molecular Weight: 379.409

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 Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Dialkyl ethers Azacyclic compounds Acetylides Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Acetylide - Ether - Dialkyl ether - Azacycle - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen 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