Gefitinib EP Impurity A - CAS 199327-61-2

Name: Gefitinib EP Impurity A
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB015388
Product Name:	Gefitinib EP Impurity A
CAS:	199327-61-2
Synonyms:	Gefitinib Impurity 12; 7-Methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-one; 7-Methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4(3H)-one; 7-Methoxy-6-[3-(4-morpholinyl)propoxy]-4(3H)-quinazolinone; 7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one; 7-Methoxy-6-(3-morpholinopropoxy)quinazolin-4-one; 7-Methoxy-6-[3-(4-morpholinyl)propoxy]quinazolin-4(3H)-one

Technical Data

IUPAC Name:	7-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one
Description:	An impurity of Gefitinib. Gefitinib is a first-generation EGFR tyrosine kinase inhibitor used primarily to treat non-small cell lung cancer (NSCLC) in patients with specific EGFR mutations.
Molecular Weight:	319.36
Molecular Formula:	C16H21N3O4
Canonical SMILES:	COC1=C(C=C2C(=C1)N=CNC2=O)OCCCN3CCOCC3
InChI:	InChI=1S/C16H21N3O4/c1-21-14-10-13-12(16(20)18-11-17-13)9-15(14)23-6-2-3-19-4-7-22-8-5-19/h9-11H,2-8H2,1H3,(H,17,18,20)
InChI Key:	WFUBWLXSYCFZEH-UHFFFAOYSA-N
Boiling Point:	519.5±60.0 °C at 760 mmHg
Melting Point:	248-250 °C
Purity:	≥95%
Density:	1.32±0.1 g/cm3
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-white Solid
Storage:	Store at 2-8 °C
LogP:	0.97070

GHS Hazard Statement:	H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P273, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112300082-A	Phenyl piperazine quinazoline compound or pharmaceutically acceptable salt thereof, preparation method and application	20190726
WO-2021017996-A1	Phenylpiperazine quinazoline compound or pharmaceutically acceptable salt thereof, and preparation method therefor and use thereof	20190726
CN-111298127-A	Composition comprising histamine release-promoting substance and inhibitory compound, and oral solid preparation containing the same	20190619
CN-107098863-A	A kind of preparation method of Gefitinib	20170526
CN-107098863-B	Preparation method of gefitinib	20170526

Complexity:	426
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	319.15320616
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	319.15320616
Rotatable Bond Count:	6
Topological Polar Surface Area:	72.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7