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63675-17-2 molecular structure
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1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 37647
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(CC)cccc1
Canonical SMILES:
CCc1ccccc1N1CC(CC1=O)C(=O)O
InChI:
InChI=1S/C13H15NO3/c1-2-9-5-3-4-6-11(9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)
InChIKey:
GFEHBRAXQVGPQH-UHFFFAOYSA-N

Cite this record

CBID:37647 http://www.chembase.cn/molecule-37647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
63675-17-2
MDL Number
MFCD03834519
PubChem SID
161000954
PubChem CID
2968626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2968626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3168874  H Acceptors
H Donor LogD (pH = 5.5) 0.4299133 
LogD (pH = 7.4) -1.3119669  Log P 1.6386672 
Molar Refractivity 62.6603 cm3 Polarizability 24.139116 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Partition Coefficient
1.225 expand Show data source
Hydrophobicity(logP)
2.349 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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