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20857-31-2 molecular structure
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ethyl 6-formylpyridine-3-carboxylate

ChemBase ID: 288943
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
CCOC(=O)c1ccc(C=O)nc1
Canonical SMILES:
CCOC(=O)c1ccc(nc1)C=O
InChI:
InChI=1S/C9H9NO3/c1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-6H,2H2,1H3
InChIKey:
LFOIOKMHVHLARR-UHFFFAOYSA-N

Cite this record

CBID:288943 http://www.chembase.cn/molecule-288943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-formylpyridine-3-carboxylate
IUPAC Traditional name
ethyl 6-formylpyridine-3-carboxylate
Synonyms
Ethyl 6-formylnicotinate
CAS Number
20857-31-2
PubChem SID
180674474
PubChem CID
15597003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215359 Please log in.
Data Source Data ID
PubChem 15597003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5028365  LogD (pH = 7.4) 1.5029029 
Log P 1.5029038  Molar Refractivity 46.8738 cm3
Polarizability 17.634344 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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