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194423-79-5 molecular structure
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ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate

ChemBase ID: 802267
Molecular Formular: C12H8ClF3N2O2
Molecular Mass: 304.6523296
Monoisotopic Mass: 304.02263985
SMILES and InChIs

SMILES:
c1(cc2c(cc1)nc(c(n2)C(=O)OCC)Cl)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1nc2cc(ccc2nc1Cl)C(F)(F)F
InChI:
InChI=1S/C12H8ClF3N2O2/c1-2-20-11(19)9-10(13)18-7-4-3-6(12(14,15)16)5-8(7)17-9/h3-5H,2H2,1H3
InChIKey:
HVKRJNYDONQJBP-UHFFFAOYSA-N

Cite this record

CBID:802267 http://www.chembase.cn/molecule-802267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate
IUPAC Traditional name
ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate
Synonyms
ETHYL 3-CHLORO-7-(TRIFLUOROMETHYL)QUINOXALINE-2-CARBOXYLATE
CAS Number
194423-79-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18702 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18702 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.547284  LogD (pH = 7.4) 3.547284 
Log P 3.547284  Molar Refractivity 65.6921 cm3
Polarizability 25.518791 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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