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473255-51-5 molecular structure
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ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

ChemBase ID: 68431
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
[nH]1c(c(c(c1C=O)C)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1c(C)[nH]c(c1C)C=O
InChI:
InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey:
GDISALBEIGGPER-UHFFFAOYSA-N

Cite this record

CBID:68431 http://www.chembase.cn/molecule-68431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC Traditional name
ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Synonyms
Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrrole-2-carboxaldehyde
Ethyl 2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxylate 97%
CAS Number
473255-51-5
2199-59-9
MDL Number
MFCD00030352
PubChem SID
162034162
PubChem CID
137485

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.488849  H Acceptors
H Donor LogD (pH = 5.5) 1.7589006 
LogD (pH = 7.4) 1.75887  Log P 1.758901 
Molar Refractivity 54.2431 cm3 Polarizability 19.764702 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
162 - 164°C expand Show data source
165-170°C expand Show data source
Hydrophobicity(logP)
2.271 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon 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
97% 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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