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80382-23-6 molecular structure
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sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

ChemBase ID: 172208
Molecular Formular: C15H17NaO3
Molecular Mass: 268.28345
Monoisotopic Mass: 268.10753869
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC1C(=O)CCC1)C(C(=O)[O-])C.[Na+]
Canonical SMILES:
[O-]C(=O)C(c1ccc(cc1)CC1CCCC1=O)C.[Na+]
InChI:
InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);/q;+1/p-1
InChIKey:
WORCCYVLMMTGFR-UHFFFAOYSA-M

Cite this record

CBID:172208 http://www.chembase.cn/molecule-172208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate
IUPAC Traditional name
sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate
Synonyms
α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic Acid Sodium Salt
CS 600
Loxonin
Sodium 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionate
Sodium Loxoprofen
Loxoprofen Sodium
CAS Number
80382-23-6
PubChem SID
164228118
PubChem CID
23663407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L472900 external link Add to cart
PubChem 23663407 external link
Data Source Data ID Price
TRC
L472900 external link Add to cart Please log in.
Data Source Data ID
PubChem 23663407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191381  H Acceptors
H Donor LogD (pH = 5.5) 2.0188732 
LogD (pH = 7.4) 0.3064167  Log P 3.345719 
Molar Refractivity 79.6361 cm3 Polarizability 26.64241 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
203-205°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L472900 external link
A non-selective nonsteroidal anti-inflammatory drug (NSAID) that has been effective in reducing atherosclerosis in mice by reducing inflammation. It becomes active after metabolism in the body and inhibits the activation of cyclooxygenase.

REFERENCES

REFERENCES

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  • • Masahide H. et al.: J Clin Biochem Nutr., 47, 138 (2010)
  • • Noguchi, M. et al.: Biolog. Pharmac. Bull., 28, 2075 (2010)
  • • Hyun, J. et al.: Arch. Pharm. Res., 24, 541 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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