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63674-48-6 molecular structure
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1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 37650
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(cccc1C)C
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)c1c(C)cccc1C
InChI:
InChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey:
PMFQUYSCBXNYOR-UHFFFAOYSA-N

Cite this record

CBID:37650 http://www.chembase.cn/molecule-37650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2,6-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(2,6-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
63674-48-6
MDL Number
MFCD05096196
PubChem SID
161000957
PubChem CID
4739040

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.363145  H Acceptors
H Donor LogD (pH = 5.5) 0.5418322 
LogD (pH = 7.4) -1.2086166  Log P 1.70752 
Molar Refractivity 63.1005 cm3 Polarizability 24.065466 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
1.046 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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