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56617-44-8 molecular structure
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1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 11444
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(C)cccc1
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1ccccc1C
InChI:
InChI=1S/C12H13NO3/c1-8-4-2-3-5-10(8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKey:
GWCVJEVNUIDHPH-UHFFFAOYSA-N

Cite this record

CBID:11444 http://www.chembase.cn/molecule-11444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
5-Oxo-1-o-tolyl-pyrrolidine-3-carboxylic acid
1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
56617-44-8
MDL Number
MFCD02197522
PubChem SID
160974751
PubChem CID
2911975

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2502317  H Acceptors
H Donor LogD (pH = 5.5) -0.07716733 
LogD (pH = 7.4) -1.8045589  Log P 1.1940986 
Molar Refractivity 58.0593 cm3 Polarizability 22.306046 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
0.75 expand Show data source
Hydrophobicity(logP)
1.82 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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