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948290-65-1 molecular structure
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2-chloro-3-(chloromethyl)-5,8-dimethylquinoline

ChemBase ID: 805127
Molecular Formular: C12H11Cl2N
Molecular Mass: 240.12844
Monoisotopic Mass: 239.02685472
SMILES and InChIs

SMILES:
c1c(c2c(c(c1)C)cc(c(n2)Cl)CCl)C
Canonical SMILES:
ClCc1cc2c(C)ccc(c2nc1Cl)C
InChI:
InChI=1S/C12H11Cl2N/c1-7-3-4-8(2)11-10(7)5-9(6-13)12(14)15-11/h3-5H,6H2,1-2H3
InChIKey:
LXMYRGGRHMEXHF-UHFFFAOYSA-N

Cite this record

CBID:805127 http://www.chembase.cn/molecule-805127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(chloromethyl)-5,8-dimethylquinoline
IUPAC Traditional name
2-chloro-3-(chloromethyl)-5,8-dimethylquinoline
Synonyms
2-CHLORO-3-CHLOROMETHYL-5,8-DIMETHYLQUINOLINE
CAS Number
948290-65-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22406 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) 4.5691996  LogD (pH = 7.4) 4.569207 
Log P 4.569207  Molar Refractivity 65.7947 cm3
Polarizability 26.048613 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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