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63675-25-2 molecular structure
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5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 11443
Molecular Formular: C14H17NO3
Molecular Mass: 247.28968
Monoisotopic Mass: 247.12084341
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1C)C)C
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)c1c(C)cc(cc1C)C
InChI:
InChI=1S/C14H17NO3/c1-8-4-9(2)13(10(3)5-8)15-7-11(14(17)18)6-12(15)16/h4-5,11H,6-7H2,1-3H3,(H,17,18)
InChIKey:
AXLGQTRQNJDIMJ-UHFFFAOYSA-N

Cite this record

CBID:11443 http://www.chembase.cn/molecule-11443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
Synonyms
5-Oxo-1-(2,4,6-trimethyl-phenyl)-pyrrolidine-3-carboxylic acid
1-Mesityl-5-oxopyrrolidine-3-carboxylic acid
CAS Number
63675-25-2
MDL Number
MFCD02737958
PubChem SID
160974750
PubChem CID
2911603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2911603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4527593  H Acceptors
H Donor LogD (pH = 5.5) 1.1378247 
LogD (pH = 7.4) -0.6258399  Log P 2.2209413 
Molar Refractivity 68.1417 cm3 Polarizability 25.824825 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)
Partition Coefficient
1.418 expand Show data source
Hydrophobicity(logP)
2.418 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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