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338954-50-0 molecular structure
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ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate

ChemBase ID: 300706
Molecular Formular: C13H11Cl2NO2
Molecular Mass: 284.13794
Monoisotopic Mass: 283.01668396
SMILES and InChIs

SMILES:
CCOC(=O)c1cnc2c(cc(cc2c1Cl)Cl)C
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)Cl
InChI:
InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(14)5-9(12)11(10)15/h4-6H,3H2,1-2H3
InChIKey:
DHCZSIOJQCTCHL-UHFFFAOYSA-N

Cite this record

CBID:300706 http://www.chembase.cn/molecule-300706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate
Synonyms
4,6-Dichloro-8-methylquinoline-3-carboxylic acid ethyl ester
Ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate
CAS Number
338954-50-0
MDL Number
MFCD00173360

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.212679  LogD (pH = 7.4) 4.212696 
Log P 4.212696  Molar Refractivity 71.404 cm3
Polarizability 28.742966 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
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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