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63674-68-0 molecular structure
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1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 12675
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C1C(CN(C1=O)c1c(ccc(c1)C)C)C(=O)O
Canonical SMILES:
Cc1ccc(cc1N1CC(CC1=O)C(=O)O)C
InChI:
InChI=1S/C13H15NO3/c1-8-3-4-9(2)11(5-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey:
DCROVTQLKXLIHL-UHFFFAOYSA-N

Cite this record

CBID:12675 http://www.chembase.cn/molecule-12675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(2,5-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
63674-68-0
MDL Number
MFCD00469835
PubChem SID
160975982
PubChem CID
2900371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2900371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3529716  H Acceptors
H Donor LogD (pH = 5.5) 0.532385 
LogD (pH = 7.4) -1.2162826  Log P 1.70752 
Molar Refractivity 63.1005 cm3 Polarizability 24.0646 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
1.085 expand Show data source
Hydrophobicity(logP)
2.319 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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