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61491-92-7 molecular structure
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2-(2-methylpropyl)-1H-imidazole

ChemBase ID: 58313
Molecular Formular: C7H12N2
Molecular Mass: 124.18358
Monoisotopic Mass: 124.10004839
SMILES and InChIs

SMILES:
c1c[nH]c(n1)CC(C)C
Canonical SMILES:
CC(Cc1ncc[nH]1)C
InChI:
InChI=1S/C7H12N2/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)
InChIKey:
RFXJLECGYGFJCI-UHFFFAOYSA-N

Cite this record

CBID:58313 http://www.chembase.cn/molecule-58313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylpropyl)-1H-imidazole
IUPAC Traditional name
2-(2-methylpropyl)-1H-imidazole
Synonyms
2-Isobutyl-1H-imidazole
CAS Number
61491-92-7
MDL Number
MFCD15146457
PubChem SID
162063076
PubChem CID
109093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 109093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.745669  H Acceptors
H Donor LogD (pH = 5.5) 0.39823937 
LogD (pH = 7.4) 1.1685114  Log P 1.4099641 
Molar Refractivity 37.23 cm3 Polarizability 14.430119 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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