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1216420-11-9 molecular structure
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2-[(4-{[3-ethynyl(2H4)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethan-1-ol

ChemBase ID: 175945
Molecular Formular: C21H21N3O4
Molecular Mass: 379.40914
Monoisotopic Mass: 379.15320617
SMILES and InChIs

SMILES:
c1c(c(cc2c1c(ncn2)Nc1cc(ccc1)C#C)OCCOC)OCCO
Canonical SMILES:
OCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C
InChI:
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
InChIKey:
KOQIAZNBAWFSQM-UHFFFAOYSA-N

Cite this record

CBID:175945 http://www.chembase.cn/molecule-175945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-{[3-ethynyl(2H4)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethan-1-ol
IUPAC Traditional name
2-[(4-{[3-ethynyl(2H4)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethanol
Synonyms
2-[[4-[(3-Ethynylphenyl-d4)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol
CP 373420-d4
OSI-420-d4, Free Base (Desmethyl Erlotinib-d4)
CAS Number
1216420-11-9
PubChem SID
164231855
PubChem CID
57369372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O702252 external link Add to cart
PubChem 57369372 external link
Data Source Data ID Price
TRC
O702252 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.0642395  H Acceptors
H Donor LogD (pH = 5.5) 2.5085027 
LogD (pH = 7.4) 2.5572023  Log P 2.557861 
Molar Refractivity 103.0347 cm3 Polarizability 41.2392 Å3
Polar Surface Area 85.73 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
Light Beige Solid expand Show data source
Melting Point
145-149°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 - O702252 external link
A labelled metabolite of Erlotinib (E625000), an anti cancer agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rusch, V., et al.: Cancer Res., 53, 2379 (1993)
  • • Fontanini, G., et al.: Clin. Cancer Res., 4, 241 (1993)
  • • Comis, R., et al.: Oncologist, 10, 467 (1993)
  • • Ling, J., et al.: Drug Metab. Dispos., 34, 420 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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