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1072944-81-0 molecular structure
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ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate

ChemBase ID: 797126
Molecular Formular: C13H9BrF3NO4
Molecular Mass: 380.1140696
Monoisotopic Mass: 378.96670443
SMILES and InChIs

SMILES:
c1c(c2c(cc1OC(F)(F)F)c(c(cn2)C(=O)OCC)O)Br
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc(cc2Br)OC(F)(F)F
InChI:
InChI=1S/C13H9BrF3NO4/c1-2-21-12(20)8-5-18-10-7(11(8)19)3-6(4-9(10)14)22-13(15,16)17/h3-5H,2H2,1H3,(H,18,19)
InChIKey:
IWOPISBIYRRABY-UHFFFAOYSA-N

Cite this record

CBID:797126 http://www.chembase.cn/molecule-797126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
IUPAC Traditional name
ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
Synonyms
Ethyl 8-broMo-4-hydroxy-6-(trifluoroMethoxy)quinoline-3-carboxylate
CAS Number
1072944-81-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5880 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5880 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.339484  H Acceptors
H Donor LogD (pH = 5.5) 5.037472 
LogD (pH = 7.4) 5.0369964  Log P 5.037484 
Molar Refractivity 69.4272 cm3 Polarizability 28.794405 Å3
Polar Surface Area 68.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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