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MFCD14581623 molecular structure
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methyl 6-bromo-4-chloroquinoline-8-carboxylate

ChemBase ID: 50678
Molecular Formular: C11H7BrClNO2
Molecular Mass: 300.53578
Monoisotopic Mass: 298.93486815
SMILES and InChIs

SMILES:
c1(c2c(cc(c1)Br)c(ccn2)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Br)cc2c1nccc2Cl
InChI:
InChI=1S/C11H7BrClNO2/c1-16-11(15)8-5-6(12)4-7-9(13)2-3-14-10(7)8/h2-5H,1H3
InChIKey:
UMFBRWYXTCUBMJ-UHFFFAOYSA-N

Cite this record

CBID:50678 http://www.chembase.cn/molecule-50678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-bromo-4-chloroquinoline-8-carboxylate
IUPAC Traditional name
methyl 6-bromo-4-chloroquinoline-8-carboxylate
Synonyms
Methyl 6-bromo-4-chloro-8-quinolinecarboxylate
MDL Number
MFCD14581623
PubChem SID
162055441
PubChem CID
45588293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5071664  LogD (pH = 7.4) 3.5071747 
Log P 3.5071747  Molar Refractivity 64.4322 cm3
Polarizability 26.07013 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
226 - 228 °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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