Grundinformationen
- Standard-SMILES
O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl- InChIKey
KGVXVPRLBMWZLG-UHFFFAOYSA-N- Summenformel
- C14H11Cl2NO3
- Durchschnittliche Molmasse
- 312,1 g/mol
- Monoisotopische Masse
- 311,01159857
Überblick
4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It is functionally related to a diclofenac.
Namen und Bezeichner
- Bevorzugter Name
- 4'-Hydroxydiclofenac
- IUPAC
- 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
- Englischer Name
- 2-[((2',6'-Dichloro-4'-hydroxy)phenyl)amino]benzeneacetic acid
- Summenformel
- C14H11Cl2NO3
- Molmasse
- 312.15
Namen und Synonyme
4'-Hydroxydiclofenac64118-84-94'-Hydroxy Diclofenac4-hydroxy diclofenac(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acidCHEBI:596132-(2-((2,6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetic acidNJF5O599EF4'-OH DCF4'-HYDROXY-DICLOFENAC{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acidBRN 4198042
Weitere Namen anzeigen
4-OHD4'-OHDHydroxydiclofenac4-HYDROXY DICLOFECDiclofenac Impurity 15DICLOFENAC, 4'-HYDROXY-4'-HYDROXYDICLOFENAC STANDARD4′-Hydroxydiclofenac solution
Benzeneacetic acid, 2-((2,6-dichloro-4-hydroxyphenyl)amino)-2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic AcidCHEMBL1030HYDROXYDICLOFENAC, 4'-DTXSID402143262-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid2-((2,6-Dichloro-4-hydroxyphenyl)amino)benzeneacetic acid(2-((2,6-dichloro-4-hydroxyphenyl)amino)phenyl)acetic acid
Datenbank-Bezeichner
- CAS
1189656-64-1、64118-84-9- PubChem CID
- 116545
- DTXSID
DTXSID40214326- ChEMBL
CHEMBL1030- ChEBI
CHEBI:59613- UNII
- NJF5O599EF
- EC Number
- 626-698-2、802-396-8
- Nikkaji
- J341.698D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 69,6 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 330
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Diclofenac
LogP3.7
Physikochemische Eigenschaften
- Schmelzpunkt
- 178 · 178-185°C dec.
- Siedepunkt
- 432.7 · 432.7±45.0 °C(Predicted)
- Dichte
- 1.52 · 1.520±0.06 g/cm3(Predicted)
- Flammpunkt
- 2 ℃ · 2℃
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Soluble in DMSO, ethanol or methanol
- pka
- 4.17 · 4.17±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
- BRN
- 4198042 · 4198042
- Stabilität
- Light Sensitive
- Major Application
- clinical testing
- InChI
- 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
- InChIKey
- KGVXVPRLBMWZLG-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccccc1Nc2c(Cl)cc(O)cc2Cl
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Gefahrenhinweise
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- RTECS-Nr.
- AG6542800
- risk_code
- 25-37/38-41-50/53-36-20/21/22-11
- hazard_code
- T,N,Xn,F
- safety_code
- 26-39-45-60-61-36/37-16
- hazard_class
- 6.1
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4'-hydroxydiclofenac has known human metabolites that include (2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and 2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid.
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysDiclofenac Action Pathway
Verwendung und Herstellung
Use ClassificationPharmaceuticals -> Transformation products
Anwendungen
Beschreibung4-hydroxy Diclofenac is a CYP2C9 metabolite of the NSAID diclofenac . By inhibiting COX and subsequently suppressing PGE2 synthesis, it demonstrates anti-inflammatory and analgesic properties.
VerwendenA metabolite of Diclofenac, a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor
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Ergänzende Hinweise
DefinitionChEBI: An monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac.
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