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Gefitinib EP Impurity B

CAT: 1596-AR-G01715-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01715-01Size:10 Units
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CAS Number
1603814-04-5
Synonyms
3-Deschloro-4-desfluoro-4-chloro-3-fluoro Gefitinib
Molecular Formula
C22H24ClFN4O3
Molecular Weight
446.9
API Name
Gefitinib

Chemical Information

3-Deschloro-4-desfluoro-4-chloro-3-fluoro Gefitinib
CAS Number1603814-04-5
PubChem CID125323009
IUPAC NameN-(4-chloro-3-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.9
XLogP4.1
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity545
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)Cl)F)OCCCN4CCOCC4
InChI
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-17(23)18(24)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKey
WTDLLXPLBLPTEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Deschloro-4-desfluoro-4-chloro-3-fluoro Gefitinib
CAS: 1603814-04-5
CID: 125323009
Formula: C22H24ClFN4O3
MW: 446.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.9
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass446.1520965
Monoisotopic Mass446.1520965
Topological Polar Surface Area68.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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