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92847-41-1 molecular structure
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1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 38088
Molecular Formular: C11H10ClNO3
Molecular Mass: 239.655
Monoisotopic Mass: 239.03492087
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1cc(Cl)ccc1
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1cccc(c1)Cl
InChI:
InChI=1S/C11H10ClNO3/c12-8-2-1-3-9(5-8)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)
InChIKey:
PBIAEAYJEYOSMG-UHFFFAOYSA-N

Cite this record

CBID:38088 http://www.chembase.cn/molecule-38088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
4-Carboxy-1-(3-chlorophenyl)pyrrolidin-2-one
CAS Number
92847-41-1
MDL Number
MFCD01330895
PubChem SID
161001395
PubChem CID
2804434

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7789915  H Acceptors
H Donor LogD (pH = 5.5) -0.43776685 
LogD (pH = 7.4) -1.9871827  Log P 1.2847219 
Molar Refractivity 57.8229 cm3 Polarizability 22.4775 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
133 - 135°C expand Show data source
Partition Coefficient
1.083 expand Show data source
Hydrophobicity(logP)
2.574 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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