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133748-22-8 molecular structure
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1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 13130
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C1C(CN(C1=O)c1c(cc(cc1)C)C)C(=O)O
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1ccc(cc1C)C
InChI:
InChI=1S/C13H15NO3/c1-8-3-4-11(9(2)5-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey:
QFVVRJNKLKAZNY-UHFFFAOYSA-N

Cite this record

CBID:13130 http://www.chembase.cn/molecule-13130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
133748-22-8
MDL Number
MFCD00737306
PubChem SID
160976437
PubChem CID
3146265

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3146265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3519416  H Acceptors
H Donor LogD (pH = 5.5) 0.53142744 
LogD (pH = 7.4) -1.2170565  Log P 1.70752 
Molar Refractivity 63.1005 cm3 Polarizability 24.064512 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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