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612494-85-6 molecular structure
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6-bromo-2-chloro-3-(3-chloropropyl)quinoline

ChemBase ID: 804559
Molecular Formular: C12H10BrCl2N
Molecular Mass: 319.0245
Monoisotopic Mass: 316.93736669
SMILES and InChIs

SMILES:
c1cc2c(cc1Br)cc(c(n2)Cl)CCCCl
Canonical SMILES:
Clc1nc2ccc(cc2cc1CCCCl)Br
InChI:
InChI=1S/C12H10BrCl2N/c13-10-3-4-11-9(7-10)6-8(2-1-5-14)12(15)16-11/h3-4,6-7H,1-2,5H2
InChIKey:
TXFYWKRMBNDVDS-UHFFFAOYSA-N

Cite this record

CBID:804559 http://www.chembase.cn/molecule-804559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-chloro-3-(3-chloropropyl)quinoline
IUPAC Traditional name
6-bromo-2-chloro-3-(3-chloropropyl)quinoline
Synonyms
6-BROMO-2-CHLORO-3-(3-CHLOROPROPYL)QUINOLINE
CAS Number
612494-85-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21597 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21597 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) 5.0443454  LogD (pH = 7.4) 5.044347 
Log P 5.044347  Molar Refractivity 72.6911 cm3
Polarizability 28.885489 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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