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159383-58-1 molecular structure
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2-chloro-3-(3-chloropropyl)-7-methoxyquinoline

ChemBase ID: 805117
Molecular Formular: C13H13Cl2NO
Molecular Mass: 270.15442
Monoisotopic Mass: 269.0374194
SMILES and InChIs

SMILES:
c1(cc2c(cc1)cc(c(n2)Cl)CCCCl)OC
Canonical SMILES:
ClCCCc1cc2ccc(cc2nc1Cl)OC
InChI:
InChI=1S/C13H13Cl2NO/c1-17-11-5-4-9-7-10(3-2-6-14)13(15)16-12(9)8-11/h4-5,7-8H,2-3,6H2,1H3
InChIKey:
KPKZJCZJPRMHIT-UHFFFAOYSA-N

Cite this record

CBID:805117 http://www.chembase.cn/molecule-805117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(3-chloropropyl)-7-methoxyquinoline
IUPAC Traditional name
2-chloro-3-(3-chloropropyl)-7-methoxyquinoline
Synonyms
2-CHLORO-3-(3-CHLOROPROPYL)-7-METHOXYQUINOLINE
CAS Number
159383-58-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22396 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22396 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) 4.1178985  LogD (pH = 7.4) 4.117923 
Log P 4.117923  Molar Refractivity 71.5315 cm3
Polarizability 28.640018 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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