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58139-03-0 molecular structure
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2-iodo-6-methoxypyrazine

ChemBase ID: 64258
Molecular Formular: C5H5IN2O
Molecular Mass: 236.01047
Monoisotopic Mass: 235.94466079
SMILES and InChIs

SMILES:
n1c(I)cncc1OC
Canonical SMILES:
COc1cncc(n1)I
InChI:
InChI=1S/C5H5IN2O/c1-9-5-3-7-2-4(6)8-5/h2-3H,1H3
InChIKey:
NSZWVUZALRZRLQ-UHFFFAOYSA-N

Cite this record

CBID:64258 http://www.chembase.cn/molecule-64258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-6-methoxypyrazine
IUPAC Traditional name
2-iodo-6-methoxypyrazine
Synonyms
2-Iodo-6-methoxypyrazine
CAS Number
58139-03-0
MDL Number
MFCD09265494
PubChem SID
162029997
PubChem CID
10263495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10263495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.936219  LogD (pH = 7.4) 0.93621933 
Log P 0.93621933  Molar Refractivity 41.5915 cm3
Polarizability 16.539318 Å3 Polar Surface Area 35.01 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
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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