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19213-72-0 molecular structure
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ethyl 1H-imidazole-1-carboxylate

ChemBase ID: 111680
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
CCOC(=O)n1ccnc1
Canonical SMILES:
CCOC(=O)n1cncc1
InChI:
InChI=1S/C6H8N2O2/c1-2-10-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3
InChIKey:
YICRPEGTQDSFEX-UHFFFAOYSA-N

Cite this record

CBID:111680 http://www.chembase.cn/molecule-111680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-imidazole-1-carboxylate
IUPAC Traditional name
ethyl imidazole-1-carboxylate
Synonyms
1-CARBETHOXYIMIDAZOLE
CAS Number
19213-72-0
EC Number
242-883-7
PubChem SID
162089400
PubChem CID
87963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220348 external link Add to cart Please log in.
Data Source Data ID
PubChem 87963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14218558  LogD (pH = 7.4) 0.15057524 
Log P 0.150684  Molar Refractivity 34.6553 cm3
Polarizability 13.461761 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220348 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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