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2199-49-7 molecular structure
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ethyl 4-methyl-1H-pyrrole-3-carboxylate

ChemBase ID: 296010
Molecular Formular: C8H11NO2
Molecular Mass: 153.17844
Monoisotopic Mass: 153.0789786
SMILES and InChIs

SMILES:
CCOC(=O)c1c[nH]cc1C
Canonical SMILES:
CCOC(=O)c1c[nH]cc1C
InChI:
InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,9H,3H2,1-2H3
InChIKey:
MMDOYVVZUVZLHQ-UHFFFAOYSA-N

Cite this record

CBID:296010 http://www.chembase.cn/molecule-296010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-methyl-1H-pyrrole-3-carboxylate
IUPAC Traditional name
ethyl 4-methyl-1H-pyrrole-3-carboxylate
Synonyms
4-Methylpyrrole-3-carboxylic acid ethyl ester
Ethyl 4-methylpyrrole-3-carboxylate
Ethyl 4-Methyl-1H-pyrrole-3-carboxylate
4-甲基吡咯-3-甲酸乙酯
CAS Number
2199-49-7
MDL Number
MFCD00030417
PubChem SID
180681541
PubChem CID
235044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.711712  H Acceptors
H Donor LogD (pH = 5.5) 1.9268363 
LogD (pH = 7.4) 1.9268363  Log P 1.9268363 
Molar Refractivity 42.6319 cm3 Polarizability 16.076513 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-75°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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