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1196151-59-3 molecular structure
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1-bromo-6-fluoroisoquinoline

ChemBase ID: 814377
Molecular Formular: C9H5BrFN
Molecular Mass: 226.0451032
Monoisotopic Mass: 224.95893939
SMILES and InChIs

SMILES:
c1cc2c(cc1F)ccnc2Br
Canonical SMILES:
Fc1ccc2c(c1)ccnc2Br
InChI:
InChI=1S/C9H5BrFN/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H
InChIKey:
WJLWKPCARWIZMJ-UHFFFAOYSA-N

Cite this record

CBID:814377 http://www.chembase.cn/molecule-814377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-6-fluoroisoquinoline
IUPAC Traditional name
1-bromo-6-fluoroisoquinoline
Synonyms
1-bromo-6-fluoroisoquinoline
CAS Number
1196151-59-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36539 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36539 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) 2.861939  LogD (pH = 7.4) 2.8620255 
Log P 2.8620267  Molar Refractivity 49.0327 cm3
Polarizability 19.419489 Å3 Polar Surface Area 12.89 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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