Home > Compound List > Compound details
38160-04-2 molecular structure
click picture or here to close

1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 10992
Molecular Formular: C13H15NO4
Molecular Mass: 249.2625
Monoisotopic Mass: 249.10010797
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)N1CC(CC1=O)C(=O)O
InChI:
InChI=1S/C13H15NO4/c1-2-18-11-5-3-10(4-6-11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKey:
ZKFRIZLJBPRXKI-UHFFFAOYSA-N

Cite this record

CBID:10992 http://www.chembase.cn/molecule-10992.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(4-Ethoxyphenyl)-2-oxopyrrolidine-4-carboxylic acid
1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
38160-04-2
MDL Number
MFCD01002226
PubChem SID
160974299
PubChem CID
2911931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2911931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6799836  H Acceptors
H Donor LogD (pH = 5.5) -0.93832916 
LogD (pH = 7.4) -2.433613  Log P 0.87981385 
Molar Refractivity 64.2299 cm3 Polarizability 24.922476 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Partition Coefficient
0.751 expand Show data source
Hydrophobicity(logP)
2.254 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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle