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91749-26-7 molecular structure
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5-iodo-4-methylpyrimidine

ChemBase ID: 68280
Molecular Formular: C5H5IN2
Molecular Mass: 220.01107
Monoisotopic Mass: 219.94974617
SMILES and InChIs

SMILES:
c1nc(c(cn1)I)C
Canonical SMILES:
Ic1cncnc1C
InChI:
InChI=1S/C5H5IN2/c1-4-5(6)2-7-3-8-4/h2-3H,1H3
InChIKey:
UEOHKOJFUQOWKY-UHFFFAOYSA-N

Cite this record

CBID:68280 http://www.chembase.cn/molecule-68280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-4-methylpyrimidine
IUPAC Traditional name
5-iodo-4-methylpyrimidine
Synonyms
5-Iodo-4-methylpyrimidine
CAS Number
91749-26-7
MDL Number
MFCD13193365
PubChem SID
162034012
PubChem CID
13439270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13439270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1099746  LogD (pH = 7.4) 1.1100491 
Log P 1.1100501  Molar Refractivity 40.6763 cm3
Polarizability 15.616071 Å3 Polar Surface Area 25.78 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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