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5442-91-1 molecular structure
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4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 18731
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
c1(c(c([nH]c1C)C(=O)O)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)O
InChI:
InChI=1S/C10H13NO4/c1-4-15-10(14)7-5(2)8(9(12)13)11-6(7)3/h11H,4H2,1-3H3,(H,12,13)
InChIKey:
DXKYHAPIBYYLJR-UHFFFAOYSA-N

Cite this record

CBID:18731 http://www.chembase.cn/molecule-18731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Synonyms
4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester
CAS Number
5442-91-1
MDL Number
MFCD00030408
PubChem SID
160982038
PubChem CID
224709

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4733515  H Acceptors
H Donor LogD (pH = 5.5) -0.3132963 
LogD (pH = 7.4) -1.6791625  Log P 1.7039816 
Molar Refractivity 54.9153 cm3 Polarizability 20.256826 Å3
Polar Surface Area 79.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 206°C expand Show data source
Partition Coefficient
1.312 expand Show data source
Hydrophobicity(logP)
2.238 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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