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149520-94-5 molecular structure
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ethyl 2-amino-1H-imidazole-5-carboxylate

ChemBase ID: 25008
Molecular Formular: C6H9N3O2
Molecular Mass: 155.15456
Monoisotopic Mass: 155.06947654
SMILES and InChIs

SMILES:
c1([nH]c(nc1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc([nH]1)N
InChI:
InChI=1S/C6H9N3O2/c1-2-11-5(10)4-3-8-6(7)9-4/h3H,2H2,1H3,(H3,7,8,9)
InChIKey:
NGJGNTZJCFFZLK-UHFFFAOYSA-N

Cite this record

CBID:25008 http://www.chembase.cn/molecule-25008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-1H-imidazole-5-carboxylate
ethyl 2-amino-1H-imidazole-4-carboxylate
IUPAC Traditional name
ethyl 2-amino-3H-imidazole-4-carboxylate
ethyl 2-amino-1H-imidazole-4-carboxylate
Synonyms
Ethyl 2-amino-1H-imidazole-5-carboxylate
ETHYL 2-AMINO-1H-IMIDAZOLE-4-CARBOXYLATE
CAS Number
149520-94-5
MDL Number
MFCD09864446
MFCD10697821
PubChem SID
160988315
PubChem CID
573233

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.260861  H Acceptors
H Donor LogD (pH = 5.5) -0.702829 
LogD (pH = 7.4) 0.2011447  Log P 0.2562351 
Molar Refractivity 39.5884 cm3 Polarizability 14.636806 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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