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850429-57-1 molecular structure
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2,4-dibromo-1,5-dimethyl-1H-imidazole

ChemBase ID: 75899
Molecular Formular: C5H6Br2N2
Molecular Mass: 253.92254
Monoisotopic Mass: 251.8897722
SMILES and InChIs

SMILES:
n1(c(nc(c1C)Br)Br)C
Canonical SMILES:
Brc1nc(c(n1C)C)Br
InChI:
InChI=1S/C5H6Br2N2/c1-3-4(6)8-5(7)9(3)2/h1-2H3
InChIKey:
LXOXPLOMFHDMMB-UHFFFAOYSA-N

Cite this record

CBID:75899 http://www.chembase.cn/molecule-75899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dibromo-1,5-dimethyl-1H-imidazole
IUPAC Traditional name
2,4-dibromo-1,5-dimethylimidazole
Synonyms
2,4-Dibromo-1,5-dimethyl-1H-imidazole
CAS Number
850429-57-1
MDL Number
MFCD06659899
PubChem SID
162040817
PubChem CID
7204873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7204873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.314406  LogD (pH = 7.4) 2.3163304 
Log P 2.316355  Molar Refractivity 45.149 cm3
Polarizability 16.886042 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-122°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon 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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