Grundinformationen
- CAS
5728-52-9- Standard-SMILES
O=C(O)Cc1ccc(-c2ccccc2)cc1- InChIKey
QRZAKQDHEVVFRX-UHFFFAOYSA-N- Summenformel
- C14H12O2
- Durchschnittliche Molmasse
- 212,24 g/mol
- Monoisotopische Masse
- 212,08372962
Überblick
Biphenyl-4-ylacetic acid is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It is functionally related to an acetic acid.
Namen und Bezeichner
- Bevorzugter Name
- Felbinac
- IUPAC
- 2-(4-phenylphenyl)acetic acid
- Lokaler Name
- 4-Biphenylessigsaeure
- Englischer Name
- 4-Biphenylacetic acid
- Summenformel
- C14H12O2
- Molmasse
- 212.24
Namen und Synonyme
felbinac4-BIPHENYLACETIC ACID5728-52-9TraxamDolinacNapagelnbiphenyl-4-ylacetic acid4-Carboxymethylbiphenylp-Biphenylylacetic acidFelbinacoFelbinacumLJC 10,141
Weitere Namen anzeigen
2-([1,1'-biphenyl]-4-yl)acetic acidBIPHENYL-4-ACETIC ACID[1,1'-BIPHENYL]-4-ACETIC ACIDSeltouchCI 83544
L-141LJC-10141FlexfreeDTXSID0045389Ly-61017NSC-1628494WNJ5U8L7CL-83544
Datenbank-Bezeichner
- CAS
5728-52-9- PubChem CID
- 3332
- DTXSID
DTXSID0045389- ChEMBL
CHEMBL413965- ChEBI
CHEBI:31597- UNII
- 94WNJ5U8L7
- EC Number
- 227-233-2
- Nikkaji
- J105.145H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 223
Experimentelle und physikochemische Eigenschaften
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Human DrugsPharmaceuticals
Physikochemische Eigenschaften
- Schmelzpunkt
- 159 · 159-160 °C (lit.)
- Siedepunkt
- 312.08 °C · 312.08°C (rough estimate)
- Dichte
- 1.1035 · 1.1035 (rough estimate)
- Brechungsindex
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 50 mg/mL, · DMSO: soluble50mg/mL, clear, colorless to yellow
- Aggregatzustand
- Powder
- pka
- 4.29 · 4.29±0.10(Predicted)
- Farbe
- Beige
- Wasserlöslichkeit
- 39.27 mg/L · 39.27mg/L(25 ºC)
- Merck
- 14 · 14,3316
- BRN
- 1211592 · 1211592
- InChI
- InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
- InChIKey
- QRZAKQDHEVVFRX-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)=CC=C(CC(O)=O)C=C1
- CAS Datenbank
- 5728 · 5728-52-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information4-Biphenylylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29163900
- RTECS-Nr.
- DU8229050
- risk_code
- 23/25-36/37/38-25-36/37/38/63-20/21/22
- Toxizität
- LD50 orally in rats: 164 mg/kg (Sloboda, Osterberg)
- hazard_code
- T,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-37/39-28A-26/36/3745/60-20-36
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
ATC Code
M02AA08
M - Musculo-skeletal system
QM - Musculo-skeletal system
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Verwendung und Herstellung
UsesUse (kg; approx.) in Germany (2009): >100
Use ClassificationPharmaceuticals
Anwendungen
BeschreibungFelbinac Is the active metabolite of the non-steroidal antiinflammatory agent, fenbufen. Applied topically as a gel to joints, it is useful in the symptomatic relief of articular inflammation and pain.
Verwenden4-Biphenylacetic acid was used in the synthesis of gastrosparing non-steroidal antiinflammatory drug.
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