Cas no 857091-32-8 (Gefitinib-d)

Gefitinib-d structure
Gefitinib-d structure
Product Name:Gefitinib-d
CAS No:857091-32-8
MF:C22H24ClFN4O3
MW:454.951661109924
MDL:MFCD30748179
CID:1076058
PubChem ID:49849312
Update Time:2024-10-26

Gefitinib-d Chemical and Physical Properties

Names and Identifiers

    • [2H8]-Gefitinib
    • Gefitinib D8
    • N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
    • Gefitinib-d8
    • Gefitinib-d
    • AKOS040733242
    • G16049
    • DTXSID60678648
    • MS-28290
    • 857091-32-8
    • DA-53533
    • HY-50895S
    • CS-0019810
    • 1ST159193D8
    • N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-{3-[(~2~H_8_)morpholin-4-yl]propoxy}quinazolin-4-amine
    • ZD1839 D8
    • MDL: MFCD30748179
    • 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)/i6D2,7D2,9D2,10D2
    • InChI Key: XGALLCVXEZPNRQ-IHGLQNJRSA-N
    • SMILES: N(C1C=CC(F)=C(Cl)C=1)C1=NC=NC2=CC(=C(C=C12)OCCCN1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H])OC

Computed Properties

  • Exact Mass: 454.20200
  • Monoisotopic Mass: 454.2023105g/mol
  • Isotope Atom Count: 8
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 8
  • Complexity: 545
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.1
  • Topological Polar Surface Area: 68.7?2

Experimental Properties

  • PSA: 68.74000
  • LogP: 4.28650

Gefitinib-d Pricemore >>

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Gefitinib-d Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Toluene
1.2 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  80 °C
1.3 Reagents: Hydrochloric acid Solvents: Diethyl ether
Reference
Synthesis of isotopomers of gefitinib
Bergin, J. A.; et al, Synthesis and Applications of Isotopically Labelled Compounds, 2004, 301, 301-304

Gefitinib-d Raw materials

Gefitinib-d Preparation Products

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