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544702-49-0 molecular structure
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5-bromo-N-ethylfuran-2-carboxamide

ChemBase ID: 28254
Molecular Formular: C7H8BrNO2
Molecular Mass: 218.04792
Monoisotopic Mass: 216.9738405
SMILES and InChIs

SMILES:
c1(oc(cc1)Br)C(=O)NCC
Canonical SMILES:
CCNC(=O)c1ccc(o1)Br
InChI:
InChI=1S/C7H8BrNO2/c1-2-9-7(10)5-3-4-6(8)11-5/h3-4H,2H2,1H3,(H,9,10)
InChIKey:
FQVDRPFZAGIJTN-UHFFFAOYSA-N

Cite this record

CBID:28254 http://www.chembase.cn/molecule-28254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-ethylfuran-2-carboxamide
IUPAC Traditional name
5-bromo-N-ethylfuran-2-carboxamide
Synonyms
5-Bromo-N-ethyl-2-furamide
CAS Number
544702-49-0
MDL Number
MFCD03384116
PubChem SID
160991561
PubChem CID
3295793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3295793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.691166  H Acceptors
H Donor LogD (pH = 5.5) 0.9337249 
LogD (pH = 7.4) 0.9337247  Log P 0.9337249 
Molar Refractivity 44.5774 cm3 Polarizability 16.819908 Å3
Polar Surface Area 42.24 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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