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1189479-80-8 molecular structure
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4-[2-(5-ethylpyridin-2-yl)(2H4)ethoxy]benzaldehyde

ChemBase ID: 168738
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
c1c(ccc(c1)OCCc1ncc(cc1)CC)C=O
Canonical SMILES:
CCc1ccc(nc1)CCOc1ccc(cc1)C=O
InChI:
InChI=1S/C16H17NO2/c1-2-13-3-6-15(17-11-13)9-10-19-16-7-4-14(12-18)5-8-16/h3-8,11-12H,2,9-10H2,1H3
InChIKey:
NTSWGSRJHHXHBB-UHFFFAOYSA-N

Cite this record

CBID:168738 http://www.chembase.cn/molecule-168738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(5-ethylpyridin-2-yl)(2H4)ethoxy]benzaldehyde
IUPAC Traditional name
4-[2-(5-ethylpyridin-2-yl)(2H4)ethoxy]benzaldehyde
Synonyms
4-[2-(5-Ethyl-3-pyridyl)ethoxy-d4]benzaldehyde
4-[2-(5-Ethyl-2-pyridinyl)-d4-ethoxy]benzaldehyde
CAS Number
1189479-80-8
PubChem SID
162262870
PubChem CID
45039220

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E925582 external link Add to cart
PubChem 45039220 external link
Data Source Data ID Price
TRC
E925582 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9543033  LogD (pH = 7.4) 3.3041024 
Log P 3.3113523  Molar Refractivity 75.3803 cm3
Polarizability 28.886208 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E925582 external link
A labelled intermediate of Pioglitazone (P471000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Amir, M., et al.: Eur. J. Med. Chem., 39, 535 (2004)
  • • Zarghi, A., et al.: Bioorg. Med. Chem. Lett., 15, 1863 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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