Home > Compound List > Compound details
80382-23-6 molecular structure
click picture or here to close

sodium (2R)-2-(4-{[(1S)-2-oxocyclopentyl]methyl}phenyl)propanoate

ChemBase ID: 122601
Molecular Formular: C15H17NaO3
Molecular Mass: 268.28345
Monoisotopic Mass: 268.10753869
SMILES and InChIs

SMILES:
C(=O)([C@@H](c1ccc(C[C@H]2C(=O)CCC2)cc1)C)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)[C@@H](c1ccc(cc1)C[C@@H]1CCCC1=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/t10-,13+;/m1./s1
InChIKey:
WORCCYVLMMTGFR-HTKOBJQYSA-M

Cite this record

CBID:122601 http://www.chembase.cn/molecule-122601.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R)-2-(4-{[(1S)-2-oxocyclopentyl]methyl}phenyl)propanoate
IUPAC Traditional name
sodium (2R)-2-(4-{[(1S)-2-oxocyclopentyl]methyl}phenyl)propanoate
Synonyms
Loxonin
Loxoprofen Sodium
sodium (R)-2-(4-(((S)-2-oxocyclopentyl)methyl)phenyl)propanoate
CAS Number
80382-23-6
PubChem SID
162216954
PubChem CID
23697607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23697607 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

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Non-selective cyclooxygenase inhibitor expand Show data source
Works by reducing the synthesis of prostaglandins from arachidonic acid expand Show data source
Salt Data
Na+ expand Show data source
Application(s)
Analgesic expand Show data source
Non-steroidal antiinflammatory agent expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ger. Pat., 1978, Sankyo, 2 814 556; CA, 90, 22616r, (synth, pharmacol)
  • • Tanaka, Y. et al., Chem. Pharm. Bull., 1983, 31, 3656, (metab)
  • • Terada, A. et al., J. Med. Chem., 1984, 27, 212, (synth)
  • • Hata, T. et al., Bull. Chem. Soc. Jpn., 1987, 60, 3535, (cryst struct)
  • • Naganuma, H. et al., J. Chromatogr., 1990, 530, 387, (hplc)
  • • Sugimoto, M. et al., Biochem. Pharmacol., 1991, 42, 2363, (pharmacol)
  • • Takasaki, W. et al., Chirality, 1992, 4, 308, (metab)
  • • Toshimasa, T. et al., J. Chromatogr., 1992, 627, 75, (hplc)
  • • Watanabe, T. et al., J. Toxicol. Clin. Toxicol., 1993, 31, 333, (tox)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 22
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, LII300
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle