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219814-29-6 molecular structure
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2,5-dibromo-4-methyl-1H-imidazole

ChemBase ID: 67988
Molecular Formular: C4H4Br2N2
Molecular Mass: 239.89596
Monoisotopic Mass: 237.87412214
SMILES and InChIs

SMILES:
c1(nc(c([nH]1)Br)C)Br
Canonical SMILES:
Brc1[nH]c(c(n1)C)Br
InChI:
InChI=1S/C4H4Br2N2/c1-2-3(5)8-4(6)7-2/h1H3,(H,7,8)
InChIKey:
RWHYUTSGEJYTMQ-UHFFFAOYSA-N

Cite this record

CBID:67988 http://www.chembase.cn/molecule-67988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dibromo-4-methyl-1H-imidazole
2,4-dibromo-5-methyl-1H-imidazole
IUPAC Traditional name
2,4-dibromo-5-methyl-1H-imidazole
2,4-dibromo-5-methyl-3H-imidazole
Synonyms
2,5-Dibromo-4-methylimidazole
2,5-Dibromo-4-methyl-1H-imidazole
CAS Number
219814-29-6
MDL Number
MFCD02179519
PubChem SID
162033720
PubChem CID
617665

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.397037  H Acceptors
H Donor LogD (pH = 5.5) 1.5144906 
LogD (pH = 7.4) 1.5188767  Log P 1.5193212 
Molar Refractivity 38.6339 cm3 Polarizability 15.191025 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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
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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