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55270-33-2 molecular structure
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4-iodoisoquinoline

ChemBase ID: 67176
Molecular Formular: C9H6IN
Molecular Mass: 255.05511
Monoisotopic Mass: 254.9544972
SMILES and InChIs

SMILES:
c1ncc(c2ccccc12)I
Canonical SMILES:
Ic1cncc2c1cccc2
InChI:
InChI=1S/C9H6IN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
InChIKey:
LRPCCFSUFGFVBO-UHFFFAOYSA-N

Cite this record

CBID:67176 http://www.chembase.cn/molecule-67176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodoisoquinoline
IUPAC Traditional name
4-iodoisoquinoline
Synonyms
4-Iodoisoquinoline
CAS Number
55270-33-2
MDL Number
MFCD00234496
PubChem SID
162032912
PubChem CID
640975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.667911  LogD (pH = 7.4) 2.6739173 
Log P 2.6739945  Molar Refractivity 53.7138 cm3
Polarizability 21.923452 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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