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1080-79-1 molecular structure
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4,5-diethyl 1H-imidazole-4,5-dicarboxylate

ChemBase ID: 89933
Molecular Formular: C9H12N2O4
Molecular Mass: 212.20258
Monoisotopic Mass: 212.07970687
SMILES and InChIs

SMILES:
n1c[nH]c(c1C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]cnc1C(=O)OCC
InChI:
InChI=1S/C9H12N2O4/c1-3-14-8(12)6-7(11-5-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey:
NQKKUSLBNWTXQI-UHFFFAOYSA-N

Cite this record

CBID:89933 http://www.chembase.cn/molecule-89933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diethyl 1H-imidazole-4,5-dicarboxylate
IUPAC Traditional name
4,5-diethyl 1H-imidazole-4,5-dicarboxylate
Synonyms
diethyl 1h-imidazole-4,5-dicarboxylate
Diethyl 1H-imidazole-4,5-dicarboxylate 98%
CAS Number
1080-79-1
MDL Number
MFCD00723829
PubChem SID
162076788
PubChem CID
350670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 350670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3300457  H Acceptors
H Donor LogD (pH = 5.5) 0.34755307 
LogD (pH = 7.4) -0.27964488  Log P 0.6811971 
Molar Refractivity 52.0661 cm3 Polarizability 19.81564 Å3
Polar Surface Area 81.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-216°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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