Diflunisal

HCID 3059CAS 22494-42-4

Basic information

Standard SMILES
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey
HUPFGZXOMWLGNK-UHFFFAOYSA-N
Molecular formula
C13H8F2O3
Average molar mass
250.2 g/mol
Monoisotopic mass
250.04415056

Overview

Diflunisal can cause developmental toxicity and female reproductive toxicity according to state or federal government labeling requirements.

Names & identifiers

Preferred name
Diflunisal
IUPAC
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
English name
Diflunisal
Molecular formula
C13H8F2O3
Molecular weight
250.2

Names & synonyms

diflunisal22494-42-4DolobidDolobisFlovacil5-(2,4-Difluorophenyl)salicylic acidDiflunisalum5-(2,4-difluorophenyl)-2-hydroxybenzoic acid[1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acidDTXSID5022932
Show more names
DIFLUSINALAdomalMK 647DolisalDolobil
2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid5-[2,4-Difluorophenyl]salicylic acidMK647NSC-7567287C546U4DEN2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid(1,1'-Biphenyl)-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-CHEBI:39669

Database identifiers

CAS
22494-42-4
PubChem CID
3059
DTXSID
DTXSID5022932
ChEMBL
CHEMBL898
ChEBI
CHEBI:39669
UNII
7C546U4DEN
EC Number
245-034-9
Nikkaji
J3.155K

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
57.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
18

Experimental & physicochemical properties

Drugs · 3 items

DEA NFLIS-Drug Category -> Analgesics

Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products

Pharmaceuticals -> Listed in ZINC15

LogP4.7
Solubility · 2 items

Practically insoluble (14.5 mg/L) at neutral or acidic pH.

7.11e-02 g/L

Human Drugs · 4 items

Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Melting Point · 2 items

210-211

210 - 221 °C

Physical DescriptionSolid

Physicochemical properties

Melting point
207 · 207-209C
Boiling point
386.9 · 386.9±42.0 °C(Predicted)
Density
1.3505 · 1.3505 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
Practically insoluble in water, soluble in ethanol (96 per cent). It dissolves in dilute solutions of alkali hydroxides.
pka
3.3 · pKa 3.3 (H2O I=0.1) (Uncertain)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationHazard Traits - Developmental Toxicity; Reproductive Toxicity
Other Safety InformationIMAP assessments - [1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Treatment · 1 item

In the event of overdosage, the stomach should be emptied by inducing vomiting or by gastric lavage, and the patient carefully observed and given symptomatic and supportive treatment. Because of the high degree of protein binding, hemodialysis may not be effective. (L1712)

Hepatotoxicity · 1 item

Diflunisal therapy is reported to be associated with a low rate of asymptomatic and transient serum aminotransferase elevations, which may resolve even with drug continuation. Marked aminotransferase elevations (>3 fold elevated) occur rarely. Clinically apparent liver injury with jaundice from diflunisal is uncommon; only case reports have been published. The clinical and histologic features of diflunisal hepatotoxicity, however, are distinct and resemble an immunoallergic hepatitis, which is quite different from the liver injury that occurs with aspirin or other salicylates (Case 1). The latency to onset ranges from 1 to 4 weeks and the pattern of enzyme elevations is typically cholestatic, but can also be mixed. Most patients have immunoallergic manifestations such as rash, fever and arthralgias; eosinophilia or atypical lymphocytosis are also common. A history of aspirin allergy has not been reported among cases with allergic reactions to diflunisal. Diflunisal is not a commonly used drug and is not mentioned in large case series on drug induced liver injury or acute liver failure.

Exposure RoutesRapidly and completely absorbed following oral administration, with a bioavailability of 80-90%. Peak plasma concentrations are achieved 2 - 3 hours following oral administration.
Toxicity Summary · 1 item

The precise mechanism of the analgesic and anti-inflammatory actions of diflunisal is not known. Diflunisal is a prostaglandin synthetase inhibitor. In animals, prostaglandins sensitize afferent nerves and potentiate the action of bradykinin in inducing pain. Since prostaglandins are known to be among the mediators of pain and inflammation, the mode of action of diflunisal may be due to a decrease of prostaglandins in peripheral tissues.

Signs and SymptomsSymptoms of overdose include coma, tachycardia, stupor, and vomiting.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

PPE
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk
3
rtecs
DV2030000
hs_code
2918290000
Toxicity
LD50 orally in female mice: 439 mg/kg (Stone)
risk_code
22-36/37/38-63

Chemistry & industry

Pharmacology

ATC Code · 2 items

N - Nervous system

QN - Nervous system

Protein BindingAt least 98 to 99% of diflunisal in plasma is bound to proteins.
Pharmacodynamics · 1 item

Diflunisal is a nonsteroidal drug with analgesic, anti-inflammatory and antipyretic properties. It is a peripherally-acting non-narcotic analgesic drug. Habituation, tolerance and addiction have not been reported. Diflunisal is a difluorophenyl derivative of salicylic acid. Chemically, diflunisal differs from aspirin (acetylsalicylic acid) in two respects. The first of these two is the presence of a difluorophenyl substituent at carbon 1. The second difference is the removal of the 0-acetyl group from the carbon 4 position. Diflunisal is not metabolized to salicylic acid, and the fluorine atoms are not displaced from the difluorophenyl ring structure.

Mechanism of Action · 1 item

The precise mechanism of the analgesic and anti-inflammatory actions of diflunisal is not known. Diflunisal is a prostaglandin synthetase inhibitor. In animals, prostaglandins sensitize afferent nerves and potentiate the action of bradykinin in inducing pain. Since prostaglandins are known to be among the mediators of pain and inflammation, the mode of action of diflunisal may be due to a decrease of prostaglandins in peripheral tissues.

Biological Half-Life8 to 12 hours
Metabolism/Metabolites · 2 items

Hepatic, primarily via glucuronide conjugation (90% of administered dose).

Hepatic, primarily via glucuronide conjugation (90% of administered dose). Route of Elimination: The drug is excreted in the urine as two soluble glucuronide conjugates accounting for about 90% of the administered dose. Little or no diflunisal is excreted in the feces. Half Life: 8 to 12 hours

Uses & manufacturing

UsesUsed to relieve pain, tenderness, swelling and stiffness caused by osteoarthritis (arthritis caused by a breakdown of the lining of the joints) and rheumatoid arthritis (arthritis caused by swelling of the lining of the joints). [L1869]
Applications · 7 items

DescriptionDiflunisal is more potent than aspirin but produces fewer side effects and has a biological half-life three to four times greater than that of aspirin. It is rapidly and completely absorbed on oral administration, with peak plasma levels being achieved within 2 to 3 hours of administration. It is highly bound (99%) to plasma proteins after absorption. Its elimination half-life is 8 to 12 hours, and it is excreted into urine primarily as glucuronide conjugates. The most frequently reported side effects include disturbances of the GI system (e.g., nausea, dyspepsia, and diarrhea), dermatological reactions, and CNS effects (e.g., dizziness and headache).

DescriptionDiflunisal is a non-steroidal anti-inflammatory drug (NSAID) that inhibits both COX-1 (IC50 = 113 μM) and COX-2 (IC50s = 8.2 and 134 μM for human whole blood assay and human-modified whole blood assays, respectively). Peak plasma levels are achieved within two hours, with little metabolism before excretion in the urine. The terminal plasma half-life is approximately eight hours.

UsesAs a prostaglandin synthetase inhibitor, diflunisal exhibits analgesic, fever-reducing, and anti-inflammatory action. It is used for long- and short-lasting symptomatic relief of low to moderate pain in osteoarthritis and rheumatoid arthritis.

UsesDiflunisal acts as an analgesic agent, used in Alzheimer’s studies (1,2,3) as an anti-inflammatory. As well as in autolytic regulation of human kallikrein -related peptidase 6 (4).

UsesSalicylate; non-selective cyclo-oxygenase inhibitor; antipyretic; analgesic; anti- inflammatory.

General DescriptionDiflunisal is a salicylate with greater anti-inflammatory and analgesic potency and with a long plasma half-life that allows for twice-a-day dosage. Without an O-acetyl group it is a reversible inhibitor of cyclooxygenase. It is comparable in efficacy to aspirin in the treatment of osteoarthritis and rheumatoid arthritis but is much better tolerated.

General DescriptionDiflunisal (Dolobid), is a longer acting and more potent drugthan aspirin because of its hydrophobic, 2,4-difluorophenylgroup attached to the 5-position of the salicyclic acid. In alarge-scale comparative study with aspirin, it was also bettertolerated with less GI complications than aspirin. It ismarketed in tablet form for treating mild to moderate postoperativepain as well as RA and OA.Diflunisal is highly protein bound. Its metabolism is subjectto a dose-dependent, saturable, and capacity-limitedglucuronide formation. This unusual pharmacokineticprofile is a result of an enterohepatic circulation and the reabsorptionof 65% of the drug and its glucuronides, followedby cleavage of its unstable, acyl glucuronide back tothe active drug. Thus, diflunisal usage in patients with renalimpairment should be closely monitored.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Diflunisal is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It is functionally related to a salicylic acid and a 1,3-difluorobenzene.

Related reactions

73 records

Linked notes

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