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159383-57-0 molecular structure
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2-chloro-3-(3-chloropropyl)-6-methoxyquinoline

ChemBase ID: 805110
Molecular Formular: C13H13Cl2NO
Molecular Mass: 270.15442
Monoisotopic Mass: 269.0374194
SMILES and InChIs

SMILES:
c1cc2c(cc1OC)cc(c(n2)Cl)CCCCl
Canonical SMILES:
COc1cc2cc(CCCCl)c(nc2cc1)Cl
InChI:
InChI=1S/C13H13Cl2NO/c1-17-11-4-5-12-10(8-11)7-9(3-2-6-14)13(15)16-12/h4-5,7-8H,2-3,6H2,1H3
InChIKey:
YTYKURZXNARJCD-UHFFFAOYSA-N

Cite this record

CBID:805110 http://www.chembase.cn/molecule-805110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(3-chloropropyl)-6-methoxyquinoline
IUPAC Traditional name
2-chloro-3-(3-chloropropyl)-6-methoxyquinoline
Synonyms
2-CHLORO-3-(3-CHLOROPROPYL)-6-METHOXYQUINOLINE
CAS Number
159383-57-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22389 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22389 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) 4.1179085  LogD (pH = 7.4) 4.117923 
Log P 4.117923  Molar Refractivity 71.5315 cm3
Polarizability 28.637815 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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