2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile - CAS 950596-58-4

Name: 2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB041602
Product Name:	2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile
CAS:	950596-58-4
Synonyms:	2-amino-4,5-bis(2-methoxyethoxy)benzonitrile; 2-amino-4,5-bis(2-methoxyethoxy)benzonitrile
Application:	2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile is an impurity of Erlotinib (E625008), a EGFR-targeted drug in the treatment of non-small cell lung cancer. EGFR small tyrosine kinase inhibitor that shows most substantial effect on tumor growth inhibition and animal survival.

Technical Data

IUPAC Name:	2-amino-4,5-bis(2-methoxyethoxy)benzonitrile
Description:	A metabolite of Erlotinib. Erlotinib is a tyrosine kinase inhibitor which acts on the epidermal growth factor receptor (EGFR), inhibiting EGFR-associated kinase activity.
Molecular Weight:	266.29
Molecular Formula:	C13H18N2O4
Canonical SMILES:	COCCOC1=C(C=C(C(=C1)C#N)N)OCCOC
InChI:	InChI=1S/C13H18N2O4/c1-16-3-5-18-12-7-10(9-14)11(15)8-13(12)19-6-4-17-2/h7-8H,3-6,15H2,1-2H3
InChI Key:	XCXKYIJVCWFCLF-UHFFFAOYSA-N
Purity:	> 95 %
Solubility:	Keep in dark place, Inert atmosphere, Room temperature
Appearance:	White solid
Storage:	Keep in dark place, Inert atmosphere, Room temperature
LogP:	1.77208

Publication Number	Title	Priority Date
US-10584093-B2	Method and catalyst for preparing aniline compounds and use thereof	20170929
US-2019100486-A1	Method and catalyst for preparing aniline compounds and use thereof	20170929
AU-2015238837-A1	Process for the preparation of Erlotinib	20141028
BR-102015027236-A2	Process for the preparation of erlotinib	20141028
CA-2908441-A1	Process for the preparation of erlotinib	20141028

Complexity:	292
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	266.12665706
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	266.12665706
Rotatable Bond Count:	8
Topological Polar Surface Area:	86.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2