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108438-46-6 molecular structure
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ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

ChemBase ID: 22212
Molecular Formular: C11H9F3N2O2
Molecular Mass: 258.1965696
Monoisotopic Mass: 258.0616122
SMILES and InChIs

SMILES:
c1cccn2c1nc(c2C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1n2ccccc2nc1C(F)(F)F
InChI:
InChI=1S/C11H9F3N2O2/c1-2-18-10(17)8-9(11(12,13)14)15-7-5-3-4-6-16(7)8/h3-6H,2H2,1H3
InChIKey:
ISALURNCDIZZRJ-UHFFFAOYSA-N

Cite this record

CBID:22212 http://www.chembase.cn/molecule-22212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
Synonyms
Ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CAS Number
108438-46-6
MDL Number
MFCD06496237
PubChem SID
160985519
PubChem CID
16413745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16413745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3034093  LogD (pH = 7.4) 2.3035326 
Log P 2.3035343  Molar Refractivity 58.1895 cm3
Polarizability 20.8713 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
101 - 102 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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