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948294-58-4 molecular structure
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2-chloro-3-(3-chloropropyl)-5,7-dimethylquinoline

ChemBase ID: 805102
Molecular Formular: C14H15Cl2N
Molecular Mass: 268.1816
Monoisotopic Mass: 267.05815485
SMILES and InChIs

SMILES:
c1(cc2c(c(c1)C)cc(c(n2)Cl)CCCCl)C
Canonical SMILES:
ClCCCc1cc2c(C)cc(cc2nc1Cl)C
InChI:
InChI=1S/C14H15Cl2N/c1-9-6-10(2)12-8-11(4-3-5-15)14(16)17-13(12)7-9/h6-8H,3-5H2,1-2H3
InChIKey:
JNSSDWOTROHFHD-UHFFFAOYSA-N

Cite this record

CBID:805102 http://www.chembase.cn/molecule-805102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(3-chloropropyl)-5,7-dimethylquinoline
IUPAC Traditional name
2-chloro-3-(3-chloropropyl)-5,7-dimethylquinoline
Synonyms
2-CHLORO-3-(3-CHLOROPROPYL)-5,7-DIMETHYLQUINOLINE
CAS Number
948294-58-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22381 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) 5.302365  LogD (pH = 7.4) 5.3024364 
Log P 5.302437  Molar Refractivity 75.1507 cm3
Polarizability 29.653818 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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