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Gefitinib-d3

CAT: 0572-TRC-G304002-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G304002-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173976-40-3
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
Molecular Formula
C22H21D3ClFN4O3
Molecular Weight
449.92
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Gefitinib-d3
CAS Number1173976-40-3
PubChem CID44158624
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
Molecular FormulaC22H24ClFN4O3
Molecular Weight449.9
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
[2H]C([2H])([2H])OC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)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)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i1D3
InChIKey
XGALLCVXEZPNRQ-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Gefitinib-d3
CAS: 1173976-40-3
CID: 44158624
Formula: C22H24ClFN4O3
MW: 449.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.9
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass449.1709267
Monoisotopic Mass449.1709267
Topological Polar Surface Area68.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity545
Isotope Atom Count3
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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