Erlotinib-d6 HCl - ≥98 atom% D , CAS No.1189953-78-3

CAS: 1189953-78-3 Cat. No.: E381498 Formule: C₂₂H₁₈D₆ClN₃O₄ Poids moléculaire: 399.48 + 36.46

GRADE & PURITY ≥98 atom% D

Synonyms

Tarceva-d3 | N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy-d3)-4-quinazolinamine Hydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Erlontinib-d6 hydrochloride potently inhibits EGFR autophosphorylation in cultured human head and neck tumor cells, a cell line which exhibits high levels of EGFR. Erlotinib-d6 HCl also inhibits the proliferation of PC-9 cell lines, which contain a deletion mutation on exon 19 of the EGFR gene. A combination of Erlotinib-d6 HCl and rapamycin produced a synergistic inhibitory effect on cell growth.
Erlotinib-d6, Hydrochloride Saltis a labeled form of Erlontinib HCl, a potent EGFR autophosphorylation inhibitior

Specifications

Synonymes

Tarceva-d3 | N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy-d3)-4-quinazolinamine Hydrochloride

Spécifications et pureté

≥98 atom% D

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98 atom% D

Noms et identifiants

Pubchem Sid

528770365

Sourires canoniques

COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl

IUPAC Name

N-(3-ethynylphenyl)-6,7-bis[2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine;hydrochloride

InChIKey

GTTBEUCJPZQMDZ-HVTBMTIBSA-N

INCHI

1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H/i2D3,3D3;

Isomères SMILES

[2H]C([2H])([2H])OCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC([2H])([2H])[2H].Cl

CAS alternatif

unlabelled: 183319-69-9; Free Base: 1034651-23-4

Poids moléculaire

399.48 + 36.46

Reaxy-Rn

8813963

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8813963&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenol ethers Aniline and substituted anilines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Dialkyl ethers Azacyclic compounds Acetylides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenol ether - Aniline or substituted anilines - Aminopyrimidine - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Acetylide - Azacycle - Dialkyl ether - Ether - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Hydrochloride - Organic nitrogen compound - 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

Propriétés chimiques et physiques

• Solubilité: Soluble in water (partly miscible), DMF, DMSO, ethanol, and methanol.DMSO (Slightly, Heated), Methanol (Slightly, Heated)
• Poids moléculaire: 435.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 435.183 Da
• Monoisotopic Mass: 435.183 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 6
• 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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