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847949-49-9 molecular structure
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4-[(3-chloro-4-fluorophenyl)amino]-6-[3-(morpholin-4-yl)propoxy]quinazolin-7-ol

ChemBase ID: 166259
Molecular Formular: C21H22ClFN4O3
Molecular Mass: 432.8757832
Monoisotopic Mass: 432.13644648
SMILES and InChIs

SMILES:
c1c(c(cc2c1c(ncn2)Nc1cc(c(cc1)F)Cl)O)OCCCN1CCOCC1
Canonical SMILES:
Oc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
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)
InChIKey:
IFMMYZUUCFPEHR-UHFFFAOYSA-N

Cite this record

CBID:166259 http://www.chembase.cn/molecule-166259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-chloro-4-fluorophenyl)amino]-6-[3-(morpholin-4-yl)propoxy]quinazolin-7-ol
IUPAC Traditional name
4-[(3-chloro-4-fluorophenyl)amino]-6-[3-(morpholin-4-yl)propoxy]quinazolin-7-ol
Synonyms
4-[(3-Chloro-4-fluorophenyl)amino]-6-[3-(4-morpholinyl)propoxy]-7-quinazolinol
M523595
O-Desmethyl Gefitinib
CAS Number
847949-49-9
PubChem SID
162260392
PubChem CID
11281905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291680 external link Add to cart
PubChem 11281905 external link
Data Source Data ID Price
TRC
D291680 external link Add to cart Please log in.
Data Source Data ID
PubChem 11281905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8204184  H Acceptors
H Donor LogD (pH = 5.5) 2.191499 
LogD (pH = 7.4) 3.3438892  Log P 3.3039048 
Molar Refractivity 113.0245 cm3 Polarizability 44.015247 Å3
Polar Surface Area 79.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
117-120°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D291680 external link
A major metabolite of Gefitinib.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ranson, M., et al.: J. Clin. Oncology, 20, 2240 (2002)
  • • Mendelsohn, J., et al.: J. Clin. Oncology, 21, 2787 (2002)
  • • McKillop, D., et al.: Xenobiotica, 10, 917 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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