Gefitinib Impurity 9

CAT: 1299-RM-G062009-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G062009-01Size:10 mg

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CAS Number

1608115-59-8

Synonyms

3- (3-chloro-4-fluorophenyl) -7-methoxy-6- (3-morpholinopropoxy) quinazolin-4 (3H) -one

Molecular Formula

C22H23ClFN3O4

Molecular Weight

447.89

Target Alternative Name

Gefitinib

Product Name Synonym

3- (3-chloro-4-fluorophenyl) -7-methoxy-6- (3-morpholinopropoxy) quinazolin-4 (3H) -one

Chemical Information

Gefitinib Impurity 15

CAS Number	1608115-59-8
PubChem CID	75204187
IUPAC Name	3-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one
Molecular Formula	C22H23ClFN3O4
Molecular Weight	447.9
XLogP	3.1
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	636

SMILES

COC1=C(C=C2C(=C1)N=CN(C2=O)C3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4

InChI

InChI=1S/C22H23ClFN3O4/c1-29-20-13-19-16(12-21(20)31-8-2-5-26-6-9-30-10-7-26)22(28)27(14-25-19)15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3

InChIKey

XMZZBBDUAKUPCY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1608115-59-8

CID: 75204187

Formula: C22H23ClFN3O4

MW: 447.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	447.9
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	447.1361121
Monoisotopic Mass	447.1361121
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes