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1038389-86-4 molecular structure
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ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

ChemBase ID: 43314
Molecular Formular: C11H8BrF3N2O2
Molecular Mass: 337.0926296
Monoisotopic Mass: 335.97212417
SMILES and InChIs

SMILES:
c1(c(n2c(n1)c(ccc2)Br)C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1c(nc2n1cccc2Br)C(F)(F)F
InChI:
InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-8(11(13,14)15)16-9-6(12)4-3-5-17(7)9/h3-5H,2H2,1H3
InChIKey:
JQHNAZOKLOJAAT-UHFFFAOYSA-N

Cite this record

CBID:43314 http://www.chembase.cn/molecule-43314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
IUPAC Traditional name
ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
Synonyms
ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
Ethyl 8-bromo-2-(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate
CAS Number
1038389-86-4
MDL Number
MFCD12025881
PubChem SID
162048077
PubChem CID
45588237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.072267  LogD (pH = 7.4) 3.0722866 
Log P 3.0722868  Molar Refractivity 65.8123 cm3
Polarizability 24.016285 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106 - 108 °C expand Show data source
106-108°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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