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948294-49-3 molecular structure
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2-chloro-3-(2-chloroethyl)-6-ethoxyquinoline

ChemBase ID: 805094
Molecular Formular: C13H13Cl2NO
Molecular Mass: 270.15442
Monoisotopic Mass: 269.0374194
SMILES and InChIs

SMILES:
c1cc2c(cc1OCC)cc(c(n2)Cl)CCCl
Canonical SMILES:
ClCCc1cc2cc(OCC)ccc2nc1Cl
InChI:
InChI=1S/C13H13Cl2NO/c1-2-17-11-3-4-12-10(8-11)7-9(5-6-14)13(15)16-12/h3-4,7-8H,2,5-6H2,1H3
InChIKey:
OKXXKGSLVAINIT-UHFFFAOYSA-N

Cite this record

CBID:805094 http://www.chembase.cn/molecule-805094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(2-chloroethyl)-6-ethoxyquinoline
IUPAC Traditional name
2-chloro-3-(2-chloroethyl)-6-ethoxyquinoline
Synonyms
2-CHLORO-3-(2-CHLOROETHYL)-6-ETHOXYQUINOLINE
CAS Number
948294-49-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22373 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22373 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.030149  LogD (pH = 7.4) 4.0301623 
Log P 4.0301623  Molar Refractivity 71.6791 cm3
Polarizability 28.637821 Å3 Polar Surface Area 22.12 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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