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63675-21-8 molecular structure
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1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 59106
Molecular Formular: C12H12ClNO4
Molecular Mass: 269.68098
Monoisotopic Mass: 269.04548555
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1cc(ccc1OC)Cl
Canonical SMILES:
COc1ccc(cc1N1CC(CC1=O)C(=O)O)Cl
InChI:
InChI=1S/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKey:
QLLPDFKYJGBZCA-UHFFFAOYSA-N

Cite this record

CBID:59106 http://www.chembase.cn/molecule-59106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(5-Chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
63675-21-8
MDL Number
MFCD04989732
PubChem SID
162063869
PubChem CID
4533987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4533987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6859913  H Acceptors
H Donor LogD (pH = 5.5) -0.6852893 
LogD (pH = 7.4) -2.1840124  Log P 1.1270506 
Molar Refractivity 64.2861 cm3 Polarizability 25.029348 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
Hydrophobicity(logP)
2.565 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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