Ibufenac
Grundinformationen
- CAS
1553-60-2- Standard-SMILES
CC(C)Cc1ccc(CC(=O)O)cc1- InChIKey
CYWFCPPBTWOZSF-UHFFFAOYSA-N- Summenformel
- C12H16O2
- Durchschnittliche Molmasse
- 192,25 g/mol
- Monoisotopische Masse
- 192,11502975
Überblick
Ibufenac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a hepatotoxic agent. It is functionally related to an acetic acid.
Namen und Bezeichner
- Bevorzugter Name
- Ibufenac
- IUPAC
- 2-[4-(2-methylpropyl)phenyl]acetic acid
- Lokaler Name
- Ibufenac
- Englischer Name
- IBUFENAC
- Summenformel
- C12H16O2
- Molmasse
- 192.25
Namen und Synonyme
Ibufenac1553-60-24-Isobutylphenylacetic acidDytransinIbunacIsodilan(p-Isobutylphenyl)acetic acidBenzeneacetic acid, 4-(2-methylpropyl)-Ibufenaco4-(2-Methylpropyl)benzeneacetic acidIbufenacumRD 11654
Weitere Namen anzeigen
2-(4-Isobutylphenyl)acetic acidmedirexNSC 999762-(4-Isobutylphenyl)p-isobutyl-alpha-toluicacid(p-isobutylphenyl)aceticacid
DTXSID00441075V4WIX44VINSC-99976RD-11654DTXCID8024107CHEBI:76158NSC99976RefChem:789643
Datenbank-Bezeichner
- CAS
1553-60-2- PubChem CID
- 15250
- DTXSID
DTXSID0044107- ChEMBL
CHEMBL341812- ChEBI
CHEBI:76158- UNII
- 5V4WIX44VI
- EC Number
- 216-302-2
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 179
Experimentelle und physikochemische Eigenschaften
LogP3.35
Physikochemische Eigenschaften
- Schmelzpunkt
- 85 · 85-87°C
- Siedepunkt
- 288.25 °C · 288.25°C (rough estimate)
- Dichte
- 1.024 · 1.0240 (rough estimate)
- Brechungsindex
- 1.51 · 1.5100 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.36 · 4.36±0.10(Predicted)
- Farbe
- White to Off-White
- InChI
- 1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
- InChIKey
- CYWFCPPBTWOZSF-UHFFFAOYSA-N
- SMILES
- OC(CC1=CC=C(CC(C)C)C=C1)=O
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Other Safety InformationIMAP assessments - Benzeneacetic acid, 4-(2-methylpropyl)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Ibufenac
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2916399090
- Toxizität
- LD50 orally in mice: 1.8 g/kg (Adams)
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anbieter56 Anbieter
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