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7126-50-3 molecular structure
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ethyl 5-formyl-1H-pyrrole-2-carboxylate

ChemBase ID: 68070
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
[nH]1c(ccc1C=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccc([nH]1)C=O
InChI:
InChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3
InChIKey:
HTPFMOGFQKDFHX-UHFFFAOYSA-N

Cite this record

CBID:68070 http://www.chembase.cn/molecule-68070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-formyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 5-formyl-1H-pyrrole-2-carboxylate
Synonyms
Ethyl 5-formyl-1H-pyrrole-2-carboxylate
CAS Number
7126-50-3
MDL Number
MFCD00159462
PubChem SID
162033802
PubChem CID
321485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 321485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.103087  H Acceptors
H Donor LogD (pH = 5.5) 0.9658244 
LogD (pH = 7.4) 0.95845264  Log P 0.96591944 
Molar Refractivity 43.9297 cm3 Polarizability 16.254435 Å3
Polar Surface Area 59.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.273 expand Show data source
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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