1,1'-ビフェニル-3-酢酸

3-Biphenylylacetic acid

HCID 32153CAS 23948-77-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)Cc1cccc(-c2ccccc2)c1
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
分子式: C14H12O2
平均分子量: 212.24 g/mol
単同位体質量: 212.08372962

名称と識別子

優先名称: 3-Biphenylylacetic acid
IUPAC: 2-(3-phenylphenyl)acetic acid
現地名: 1,1'-ビフェニル-3-酢酸
英語名: Biphenylaceticacid
分子式: C14H12O2
分子量: 212.24

名称と別名

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

名称をさらに表示

1,1'-ビフェニル-3-酢酸1,1′-ビフェニル-3-酢酸ビフェニル-3-酢酸2-{[1,1'-ビフェニル]-3-イル}酢酸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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 231

物理化学的性質

融点: 135 · 135-137 °C
沸点: 384.6 · 384.6±11.0 °C(Predicted)
比重(密度): 1.165 · 1.165±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

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.