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159755-62-1 molecular structure
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ethyl 3-formylpyridine-2-carboxylate

ChemBase ID: 50774
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(C=O)cccn1
Canonical SMILES:
CCOC(=O)c1ncccc1C=O
InChI:
InChI=1S/C9H9NO3/c1-2-13-9(12)8-7(6-11)4-3-5-10-8/h3-6H,2H2,1H3
InChIKey:
SZRBURRVCCJZEU-UHFFFAOYSA-N

Cite this record

CBID:50774 http://www.chembase.cn/molecule-50774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-formylpyridine-2-carboxylate
IUPAC Traditional name
ethyl 3-formylpyridine-2-carboxylate
Synonyms
Ethyl 3-formyl-2-pyridinecarboxylate
CAS Number
159755-62-1
MDL Number
MFCD14560545
PubChem SID
162055537
PubChem CID
15639416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15639416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0141864  LogD (pH = 7.4) 1.0142107 
Log P 1.0142109  Molar Refractivity 46.887 cm3
Polarizability 17.637455 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118 - 120 °C @ 0.2 mm Hg expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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