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948290-97-9 molecular structure
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2-chloro-3-(chloromethyl)-6-ethylquinoline

ChemBase ID: 805132
Molecular Formular: C12H11Cl2N
Molecular Mass: 240.12844
Monoisotopic Mass: 239.02685472
SMILES and InChIs

SMILES:
c1cc2c(cc1CC)cc(c(n2)Cl)CCl
Canonical SMILES:
CCc1ccc2c(c1)cc(c(n2)Cl)CCl
InChI:
InChI=1S/C12H11Cl2N/c1-2-8-3-4-11-9(5-8)6-10(7-13)12(14)15-11/h3-6H,2,7H2,1H3
InChIKey:
ZQGDKQKWPRKHSR-UHFFFAOYSA-N

Cite this record

CBID:805132 http://www.chembase.cn/molecule-805132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(chloromethyl)-6-ethylquinoline
IUPAC Traditional name
2-chloro-3-(chloromethyl)-6-ethylquinoline
Synonyms
2-CHLORO-3-CHLOROMETHYL-6-ETHYLQUINOLINE
CAS Number
948290-97-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22412 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.500351  LogD (pH = 7.4) 4.5003543 
Log P 4.5003543  Molar Refractivity 65.3545 cm3
Polarizability 26.126213 Å3 Polar Surface Area 12.89 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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