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7627-44-3 molecular structure
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2,4-dichloro-5-(iodomethyl)pyrimidine

ChemBase ID: 45046
Molecular Formular: C5H3Cl2IN2
Molecular Mass: 288.90119
Monoisotopic Mass: 287.87180147
SMILES and InChIs

SMILES:
n1c(c(cnc1Cl)CI)Cl
Canonical SMILES:
ICc1cnc(nc1Cl)Cl
InChI:
InChI=1S/C5H3Cl2IN2/c6-4-3(1-8)2-9-5(7)10-4/h2H,1H2
InChIKey:
NEIMQFSSWKAYTR-UHFFFAOYSA-N

Cite this record

CBID:45046 http://www.chembase.cn/molecule-45046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5-(iodomethyl)pyrimidine
IUPAC Traditional name
2,4-dichloro-5-(iodomethyl)pyrimidine
Synonyms
2,4-Dichloro-5-(iodomethyl)pyrimidine
CAS Number
7627-44-3
MDL Number
MFCD12827832
PubChem SID
162049809
PubChem CID
21939352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21939352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9855227  LogD (pH = 7.4) 2.9855227 
Log P 2.9855227  Molar Refractivity 52.1861 cm3
Polarizability 19.713625 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78 - 79 °C expand Show data source
78-79°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Light Sensitive 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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