Loxoprofen - ≥97%(HPLC) , Cyclooxygenase inhibitor, CAS No.68767-14-6, Cyclooxygenase inhibitor

CAS: 68767-14-6 Cat. No.: L157771 Molecular Weight: 246.31 EC Number: 807-110-5

GRADE & PURITY ≥97%(HPLC)

Synonyms

sodium loxoprofen | s4682 | SY113439 | 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid | Q-201324 | 2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID | Loxoprofene | NCGC00263577-01 | SR-01000075955 | 3583H0GZAP | DB09212 | (+/-)-P-((2-OXOCYC

Storage

Room temperature

Shipped In

Normal

Overview

Loxoprofen is a non-steroidal anti-inflammatory drug.
A non-steroidal anti-inflammatory compound.

Specifications

Synonyms

sodium loxoprofen | s4682 | SY113439 | 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid | Q-201324 | 2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID | Loxoprofene | NCGC00263577-01 | SR-01000075955 | 3583H0GZAP | DB09212 | (+/-)-P-((2-OXOCYC

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Loxoprofen is a non-steroidal anti-inflammatory drug that is quickly converted to the trans-alcohol metabolite. It is similar to ibuprofen and naproxen, while also being a COX (Cycloxygenase) inhibitor. Loxoprofen is an inhibitor of Cox-1 and Cox-2.

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

Purity

≥97%(HPLC)

Product Properties

• ALogP: 2.4

Names and Identifiers

• Pubchem Sid: 488179812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179812
• Canonical Smiles: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O
• IUPAC Name: 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
• InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
• INCHI: 1S/C15H18O3/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)
• Isomeric SMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O
• WGK Germany: 3
• Alternate CAS: 80382-23-6,68767-14-6
• MeSH Entry Terms: 156-S;2-(4-((2-oxocyclopentyl)methyl)phenyl)propionic acid;2-OCPPP;CS 600;CS-600;loxoprofen;loxoprofen alcohol;loxoprofen sodium dihydrate;loxoprofen sodium, (R*,S*)-isomer;sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate;sodium loxoprofen
• Molecular Weight: 246.31
• Reaxy-Rn: 2860055
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2860055&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Benzene and substituted derivatives Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Monocyclic benzene moiety - Benzenoid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: monocarboxylic acid - cyclopentanones

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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nfo Endonuclease 4 (425 Activities)

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Glra2 Glycine receptor (1745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Refractive Index: 1.57
• Boil Point(°C): 417.86° C
• Melt Point(°C): 108.5-111°C
• Molecular Weight: 246.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 246.126 Da
• Monoisotopic Mass: 246.126 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yanmin Shen, Shuting Pan, Yuqi Gao, Jing Wang, Ruyue He, Wanying Wu, Guanghui Wu, Jinbing Zhang, Caihua Yu, Yuxin Wang, Han Wang, Wenju Liu.  (2025)  Equilibrium Solubility of Loxoprofen in 14 Monosolvents: Determination, Correlation, and Hansen Solubility Parameter.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.4c00567]