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MFCD07339357 molecular structure
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2-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]acetic acid

ChemBase ID: 35294
Molecular Formular: C11H15NO4
Molecular Mass: 225.2411
Monoisotopic Mass: 225.10010797
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)CC(=O)O)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc(n(c1C)CC(=O)O)C
InChI:
InChI=1S/C11H15NO4/c1-4-16-11(15)9-5-7(2)12(8(9)3)6-10(13)14/h5H,4,6H2,1-3H3,(H,13,14)
InChIKey:
FEPDGYZIZNYFGD-UHFFFAOYSA-N

Cite this record

CBID:35294 http://www.chembase.cn/molecule-35294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]acetic acid
IUPAC Traditional name
[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]acetic acid
Synonyms
[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]-acetic acid
[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]acetic acid
MDL Number
MFCD07339357
PubChem SID
160998601
PubChem CID
7130686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7130686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9813213  H Acceptors
H Donor LogD (pH = 5.5) -0.013226008 
LogD (pH = 7.4) -1.6554886  Log P 1.5141969 
Molar Refractivity 58.8714 cm3 Polarizability 22.098358 Å3
Polar Surface Area 68.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86 - 88°C expand Show data source
Hydrophobicity(logP)
2.194 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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