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144689-94-1 molecular structure
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4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

ChemBase ID: 167288
Molecular Formular: C12H18N2O4
Molecular Mass: 254.28232
Monoisotopic Mass: 254.12665707
SMILES and InChIs

SMILES:
c1(c([nH]c(n1)CCC)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCCc1nc(c([nH]1)C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)
InChIKey:
ZQPMIDPIXSMOAD-UHFFFAOYSA-N

Cite this record

CBID:167288 http://www.chembase.cn/molecule-167288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
IUPAC Traditional name
4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
Synonyms
2-Propyl-1H-imidazole-4,5-dicarboxylic Acid 4,5-Diethyl Ester
Diethyl-2-propylimidazole-4,5-dicarboxylate
2-propyl-1h-imidazole-4,5-dicarboxylic acid diethyl ester
Diethyl 2-propylimidazole-4,5-dicarboxylate
CAS Number
144689-94-1
MDL Number
MFCD08062365
PubChem SID
162261421
PubChem CID
10286015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10286015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.726983  H Acceptors
H Donor LogD (pH = 5.5) 1.7770625 
LogD (pH = 7.4) 1.0978541  Log P 1.9493663 
Molar Refractivity 65.7347 cm3 Polarizability 25.211832 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
84-86°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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