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168102-05-4 molecular structure
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ethyl 3-fluoro-1H-pyrrole-2-carboxylate

ChemBase ID: 294571
Molecular Formular: C7H8FNO2
Molecular Mass: 157.1423232
Monoisotopic Mass: 157.05390672
SMILES and InChIs

SMILES:
CCOC(=O)c1c(F)cc[nH]1
Canonical SMILES:
CCOC(=O)c1[nH]ccc1F
InChI:
InChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3
InChIKey:
XKAWEJUJIOUTRS-UHFFFAOYSA-N

Cite this record

CBID:294571 http://www.chembase.cn/molecule-294571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-fluoro-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 3-fluoro-1H-pyrrole-2-carboxylate
Synonyms
Ethyl 3-fluoro-1H-pyrrole-2-carboxylate
CAS Number
168102-05-4
MDL Number
MFCD11042605
PubChem SID
180680102
PubChem CID
10057761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219320 Please log in.
Data Source Data ID
PubChem 10057761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.930395  H Acceptors
H Donor LogD (pH = 5.5) 1.4761163 
LogD (pH = 7.4) 1.4759946  Log P 1.4761178 
Molar Refractivity 37.6846 cm3 Polarizability 14.083379 Å3
Polar Surface Area 42.09 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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