N1-(2-Methoxyethyl)-4-nitro-1,3-benzenediamine - CAS 1339046-59-1

Catalog:	BB076163
Product Name:	N1-(2-Methoxyethyl)-4-nitro-1,3-benzenediamine
CAS:	1339046-59-1
Synonyms:	N1-(2-Methoxyethyl)-4-nitrobenzene-1,3-benzenediamine

Technical Data

IUPAC Name:	1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
Description:	N1-(2-Methoxyethyl)-4-nitro-1,3-benzenediamine acts as a reagent in the discovery of 3-(5'-substituted)-benzimidazole-5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazoles as potent fibroblast growth factor receptor inhibitors.
Molecular Weight:	211.22
Molecular Formula:	C9H13N3O3
Canonical SMILES:	COCCNC1=CC(=C(C=C1)[N+](=O)[O-])N
InChI:	InChI=1S/C9H13N3O3/c1-15-5-4-11-7-2-3-9(12(13)14)8(10)6-7/h2-3,6,11H,4-5,10H2,1H3
InChI Key:	ZTVZFGGCSJBRDA-UHFFFAOYSA-N
References:	Yan, W., et al. J. Med. Chem., 59, 6690 (2016).

Complexity:	207
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.09569129
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	211.09569129
Rotatable Bond Count:	4
Topological Polar Surface Area:	93.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1