3-Biphenylylacetic acid

HCID 32153CAS 23948-77-8

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cccc(-c2ccccc2)c1
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
Summenformel: C14H12O2
Durchschnittliche Molmasse: 212,24 g/mol
Monoisotopische Masse: 212,08372962

Namen und Bezeichner

Bevorzugter Name: 3-Biphenylylacetic acid
IUPAC: 2-(3-phenylphenyl)acetic acid
Englischer Name: Biphenylaceticacid
Summenformel: C14H12O2
Molmasse: 212.24

Namen und Synonyme

3-biphenylylacetic acidRefChem:6805223948-77-82-([1,1'-Biphenyl]-3-yl)acetic acid3-BIPHENYLACETIC ACID(3-Phenylphenyl)acetic acid2-(3-phenylphenyl)acetic acidBiphenyl-3-yl-acetic acidBiphenyl-3-ylacetic acidMFCD01740400(1,1'-Biphenyl)-3-acetic acid[1,1'-Biphenyl]-3-acetic acid

Weitere Namen anzeigen

1,1'-Biphenyl-3-acetic acid[1,12-Biphenyl]-3-ylacetic acid[1,1′-Biphenyl]-3-ylacetic acid

SCHEMBL538397(1,1'-Biphenyl)-3-acetic acid (9CI)AKOS015995773Acetic acid, 3-biphenylyl-BRN 2415360[1,1'-Biphenyl]-3-ylacetic acidFenbufen Impurity 162-([1,1'-biphenyl]-3-yl)aceticacid

Datenbank-Bezeichner

CAS: 23948-77-8
PubChem CID: 32153
DTXSID: DTXSID00178652
ChEMBL: CHEMBL142396
EC Number: 110-538-9
Nikkaji: J78.966F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-137 °C
Siedepunkt: 384.6 · 384.6±11.0 °C(Predicted)
Dichte: 1.165 · 1.165±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 4.25 · 4.25±0.10(Predicted)
InChI: 1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
SMILES: OC(CC1=CC(C2=CC=CC=C2)=CC=C1)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P270, P301+P317, P330, 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

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.