4-Chloro-3-cyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline - CAS 492444-39-0

Catalog:	BB055581
Product Name:	4-Chloro-3-cyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
CAS:	492444-39-0
Synonyms:	4-Chloro-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile; Bosutinib impurity

Technical Data

IUPAC Name:	4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Description:	4-Chloro-3-cyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline is a useful reagent to prepare benzofuranyl derivatives for treating solid tumours. It is also an impurity of Bosutinib.
Molecular Weight:	374.86
Molecular Formula:	C19H23ClN4O2
Canonical SMILES:	CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3Cl)C#N)OC
InChI:	InChI=1S/C19H23ClN4O2/c1-23-5-7-24(8-6-23)4-3-9-26-18-11-16-15(10-17(18)25-2)19(20)14(12-21)13-22-16/h10-11,13H,3-9H2,1-2H3
InChI Key:	DLILOBLDMMRASC-UHFFFAOYSA-N
Melting Point:	173 - 175°C
Solubility:	Acetonitrile (Slightly), Chloroform (Slightly)
Appearance:	White to Off-White Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Hennequin, L. F. A. PCT Int. Appl. (2003), WO 2003047585 A1 20030612 (2003); Hennequin, L. F. A., Gibson, K. H., Foote, K. M. PCT Int. Appl. WO 2003047582 A1 20030612 (2003).

Complexity:	491
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	374.1509537
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	374.1509537
Rotatable Bond Count:	6
Topological Polar Surface Area:	61.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7