CAS Number847949-49-9
Synonyms7-Quinazolinol,4-[(3-chloro-4-fluorophenyl)amino]-6-[3-(4-morpholinyl)propoxy]; O-Desmethyl Gefitinib; O-Demethyl-Gefitinib; 4-[(3-Chloro-4-fluorophenyl)amino]-6-[3-(4-morpholinyl)propoxy]-7-quinazolinol; 4-(3'-chloro-4'-fluoroanilino)-7-hydroxy-6-(3-morpholinopropoxy)quinazoline
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88
Density1.386g/cm3
Boiling Point606.4ºC at 760 mmHg
Melting Point117-120ºC
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 847949-49-9 |
| Catalog No. | 2A-3180339 |
| Chinese Name | 4-[(3-氯-4-氟苯基)氨基]-6-[3-(4-吗啉基)丙氧基]-7-羟基喹唑啉 |
| Synonyms | 7-Quinazolinol,4-[(3-chloro-4-fluorophenyl)amino]-6-[3-(4-morpholinyl)propoxy]; O-Desmethyl Gefitinib; O-Demethyl-Gefitinib; 4-[(3-Chloro-4-fluorophenyl)amino]-6-[3-(4-morpholinyl)propoxy]-7-quinazolinol; 4-(3'-chloro-4'-fluoroanilino)-7-hydroxy-6-(3-morpholinopropoxy)quinazoline |
| Molecular Formula | C21H22ClFN4O3 |
| Molecular Weight | 432.88 |
| Density | 1.386g/cm3 |
| Boiling Point | 606.4ºC at 760 mmHg |
| Melting Point | 117-120ºC |
| Storage Condition | -20°C, sealed, dry |
| Application | O-Desmethyl gefitinib is the active metabolite of gefitinib in human plasma. The formation of O-Desmethyl gefitinib is dependent on CYP2D6 activity. In subcellular assays, O-Desmethyl gefitinib inhibi |
| HTC | 2934999090 |
| PubChem ID | 16368853 |
| SMILES | Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 |
| InChI | InChI=1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26) |
| InChI Key | IFMMYZUUCFPEHR-UHFFFAOYSA-N |
| NACRES Code | NA.77 |
| UNSPSC | 12352205 |
| Use of | O-Desmethyl gefitinib is an active metabolite of Gefitinib in human plasma. The formation of O-desmethyl gefitinib is dependent on CYP2D6 activity. O-desmethyl gefitinib inhibits EGFR with an IC50 of 36 nM in subcellular assays[1][2]. Properties Name 4-(3-chloro-4-fluoroanilino)-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-7-one Synonym More Synonyms O-Desmethyl gefitinib Biological Activity Description O-Desmethyl gefitinib is an active metabolite of Gefitinib in human plasma. The formation of O-desmethyl gefitinib is dependent on CYP2D6 activity. O-desmethyl gefitinib inhibits EGFR with an IC50 of 36 nM in subcellular assays[1][2]. Related Catalog Research Areas >> Cancer Signaling Pathways >> JAK/STAT Signaling >> EGFR Signaling Pathways >> Protein Tyrosine Kinase/RTK >> EGFR IC50: 36 nM (EGFR)[2] References [1]. Kobayashi H, et al. Effects of polymorphisms in CYP2D6 and ABC transporters and side effects induced by gefitinib on the pharmacokinetics of the gefitinib metabolite, O-desmethyl gefitinib. Med Oncol. 2016 Jun;33(6):57. [2]. McKillop D, et al. Minimal contribution of desmethyl-gefitinib, the major human plasma metabolite of gefitinib, to epidermal growth factor receptor (EGFR)-mediated tumour growth inhibition. Xenobiotica. 2006 Jan;36(1):29-39. Chemical & Physical Properties Exact Mass 432.13600 PSA 79.74000 LogP 3.98350 Index of Refraction 1.65 InChIKey IFMMYZUUCFPEHR-UHFFFAOYSA-N Safety Information HS Code 2934999090 Synthetic Route 184475-35-2 O-Desmethyl gef... 847949-49-9 Literature: Tetrahedron Letters, , vol. 46, # 43 p. 7381 - 7384 Gefitinib impur... 199327-61-2 O-Desmethyl gef... 847949-49-9 Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 16, # 15 p. 4102 - 4106 4-(3-Chloroprop... O-Desmethyl gef... 847949-49-9 Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 16, # 15 p. 4102 - 4106 Precursor & DownStream Precursor 9 CAS#:184475-35-2 CAS#:199327-61-2 Gefitinib impurity 5 CAS#:7357-67-7 4-(3-Chloroprop... CAS#:675126-28-0 3-(3-Morpholiny... DownStream 0 |
| Tax Rebate | 13.0% |
| Supervision | None. MFN tariff: 6.5%. Ordinary tariff: 20.0% |
| Transport Info | Product name: Summary 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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