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1256643-65-8 molecular structure
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5-bromo-2-(propan-2-yl)-1H-imidazole

ChemBase ID: 60381
Molecular Formular: C6H9BrN2
Molecular Mass: 189.05306
Monoisotopic Mass: 187.9949103
SMILES and InChIs

SMILES:
n1c([nH]cc1Br)C(C)C
Canonical SMILES:
CC(c1[nH]cc(n1)Br)C
InChI:
InChI=1S/C6H9BrN2/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3,(H,8,9)
InChIKey:
QAXBJSJPKAAQRJ-UHFFFAOYSA-N

Cite this record

CBID:60381 http://www.chembase.cn/molecule-60381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(propan-2-yl)-1H-imidazole
4-bromo-2-(propan-2-yl)-1H-imidazole
IUPAC Traditional name
4-bromo-2-isopropyl-3H-imidazole
4-bromo-2-isopropyl-1H-imidazole
Synonyms
5-bromo-2-isopropyl-1H-imidazole
4-Bromo-2-isopropyl-1H-imidazole
CAS Number
1256643-65-8
MDL Number
MFCD19103367
PubChem SID
162026122
PubChem CID
51072286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51072286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.22304  H Acceptors
H Donor LogD (pH = 5.5) 1.0664614 
LogD (pH = 7.4) 1.6663609  Log P 1.6904708 
Molar Refractivity 40.0597 cm3 Polarizability 15.503926 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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