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2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol , CAS No.183320-29-8

COA

Cas Number: 183320-29-8
Molecular Weight: 379.4
PubChem CID: 16045730

In stock

Item Number

E669199

Grouped product items
SKU	Size	Availability	Price	Qty
E669199-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
E669199-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Erlotinib metabolite M13 \| OSI-413 (free base) \| OSI-413 \| 2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol \| CP-373413 \| UNII-EBL2O556JZ \| EBL2O556JZ \| 7-(2'-Desmethyl) erlotinib \| Ethanol, 2-((4-((3-ethynylphenyl)amino)-6-(2-methoxy

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
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

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor (1 Activities)

Discover Target: EGFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol
INCHI	InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
InChIKey	MTLKTHNRZJKPRP-UHFFFAOYSA-N
Smiles	COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCO
Isomeric SMILES	COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCO
PubChem CID	16045730
Molecular Weight	379.4

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	379.400 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	379.153 Da
Monoisotopic Mass	379.153 Da
Topological Polar Surface Area	85.700 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	511.000
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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