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22620-29-7 molecular structure
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ethyl 5-fluoropyridine-3-carboxylate

ChemBase ID: 22551
Molecular Formular: C8H8FNO2
Molecular Mass: 169.1530232
Monoisotopic Mass: 169.05390672
SMILES and InChIs

SMILES:
C(=O)(c1cc(cnc1)F)OCC
Canonical SMILES:
CCOC(=O)c1cncc(c1)F
InChI:
InChI=1S/C8H8FNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
InChIKey:
GAOUAPNRNSFZGW-UHFFFAOYSA-N

Cite this record

CBID:22551 http://www.chembase.cn/molecule-22551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoropyridine-3-carboxylate
IUPAC Traditional name
ethyl 5-fluoropyridine-3-carboxylate
Synonyms
Ethyl 5-fluoronicotinate
CAS Number
22620-29-7
MDL Number
MFCD01692096
PubChem SID
160985858
PubChem CID
211184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 211184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2585526  LogD (pH = 7.4) 1.2585602 
Log P 1.2585603  Molar Refractivity 40.8914 cm3
Polarizability 15.451703 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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