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2386-26-7 molecular structure
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ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ChemBase ID: 34805
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
c1(c(c(c([nH]1)C)C(=O)C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c(c(c1C)C(=O)C)C
InChI:
InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
InChIKey:
ALRDOFWBPAZOCW-UHFFFAOYSA-N

Cite this record

CBID:34805 http://www.chembase.cn/molecule-34805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Synonyms
3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrole
Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
2,4-DIMETHYL-3-ACETYL-5-CARBETHOXYPYRROLE
CAS Number
2386-26-7
MDL Number
MFCD00022373
PubChem SID
160998112
PubChem CID
16947

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.176145  H Acceptors
H Donor LogD (pH = 5.5) 1.6040454 
LogD (pH = 7.4) 1.6039824  Log P 1.6040462 
Molar Refractivity 58.0619 cm3 Polarizability 21.59667 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)
Melting Point
140-143°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207061 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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