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51206-40-7 molecular structure
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1,4-dibromoisoquinoline

ChemBase ID: 66962
Molecular Formular: C9H5Br2N
Molecular Mass: 286.9507
Monoisotopic Mass: 284.87887317
SMILES and InChIs

SMILES:
c1(ncc(c2ccccc12)Br)Br
Canonical SMILES:
Brc1ncc(c2c1cccc2)Br
InChI:
InChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKey:
KXAHDPKQOFASEB-UHFFFAOYSA-N

Cite this record

CBID:66962 http://www.chembase.cn/molecule-66962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromoisoquinoline
IUPAC Traditional name
1,4-dibromoisoquinoline
Synonyms
1,4-Dibromoisoquinoline
CAS Number
51206-40-7
MDL Number
MFCD00234475
PubChem SID
162032698
PubChem CID
640981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4880755  LogD (pH = 7.4) 3.4880774 
Log P 3.4880774  Molar Refractivity 56.4391 cm3
Polarizability 22.594728 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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