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68462-61-3 molecular structure
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ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate

ChemBase ID: 29872
Molecular Formular: C13H15N3O2
Molecular Mass: 245.2771
Monoisotopic Mass: 245.11642674
SMILES and InChIs

SMILES:
c1(c(ncn1Cc1ccccc1)C(=O)OCC)N
Canonical SMILES:
CCOC(=O)c1ncn(c1N)Cc1ccccc1
InChI:
InChI=1S/C13H15N3O2/c1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3
InChIKey:
CJCXZTWYOFENDL-UHFFFAOYSA-N

Cite this record

CBID:29872 http://www.chembase.cn/molecule-29872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-1-benzylimidazole-4-carboxylate
Synonyms
Ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate
CAS Number
68462-61-3
MDL Number
MFCD03406879
PubChem SID
160993179
PubChem CID
2815691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032471 external link Add to cart Please log in.
Data Source Data ID
PubChem 2815691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0024261  LogD (pH = 7.4) 2.254671 
Log P 2.2594252  Molar Refractivity 68.8777 cm3
Polarizability 25.917439 Å3 Polar Surface Area 70.14 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
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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