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57610-38-5 molecular structure
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2-ethyl-1H-imidazole-4,5-dicarbonitrile

ChemBase ID: 40357
Molecular Formular: C7H6N4
Molecular Mass: 146.14934
Monoisotopic Mass: 146.05924621
SMILES and InChIs

SMILES:
c1(c(nc([nH]1)CC)C#N)C#N
Canonical SMILES:
CCc1nc(c([nH]1)C#N)C#N
InChI:
InChI=1S/C7H6N4/c1-2-7-10-5(3-8)6(4-9)11-7/h2H2,1H3,(H,10,11)
InChIKey:
JBGUQPNUGTYMCR-UHFFFAOYSA-N

Cite this record

CBID:40357 http://www.chembase.cn/molecule-40357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1H-imidazole-4,5-dicarbonitrile
IUPAC Traditional name
2-ethyl-1H-imidazole-4,5-dicarbonitrile
Synonyms
2-Ethyl-1H-imidazole-4,5-dicarbonitrile
CAS Number
57610-38-5
MDL Number
MFCD06496123
PubChem SID
162045120
PubChem CID
5260593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5260593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.601321  H Acceptors
H Donor LogD (pH = 5.5) 0.69611824 
LogD (pH = 7.4) 0.67326075  Log P 0.6964202 
Molar Refractivity 39.0291 cm3 Polarizability 14.449988 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 175 °C expand Show data source
172-175°C expand Show data source
Hydrophobicity(logP)
0.16 expand Show data source
Storage Warning
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
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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