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368870-06-8 molecular structure
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1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 83139
Molecular Formular: C13H14ClNO3
Molecular Mass: 267.70816
Monoisotopic Mass: 267.06622099
SMILES and InChIs

SMILES:
N1(CC(CC1=O)C(=O)O)CCc1ccc(cc1)Cl
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)CCc1ccc(cc1)Cl
InChI:
InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKey:
IMVZABZPKCETQX-UHFFFAOYSA-N

Cite this record

CBID:83139 http://www.chembase.cn/molecule-83139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(4-Chlorophenethyl)-5-oxo-3-pyrrolidinecarboxylic acid
CAS Number
368870-06-8
MDL Number
MFCD01330893
PubChem SID
162070258
PubChem CID
2779686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.142245  H Acceptors
H Donor LogD (pH = 5.5) 0.26640666 
LogD (pH = 7.4) -1.4320127  Log P 1.6398977 
Molar Refractivity 67.4129 cm3 Polarizability 26.13758 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)
Melting Point
148-150°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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