基本情報
- CAS
381725-50-4- 標準SMILES
O=c1ccc(-c2ccccn2)cn1-c1ccccc1- InChIKey
JHBMGQOABUXDND-UHFFFAOYSA-N- 分子式
- C16H12N2O
- 平均分子量
- 248.28 g/mol
- 単同位体質量
- 248.09496301
名称と識別子
- 優先名称
- 1-Phenyl-5-pyridin-2-ylpyridin-2-one
- IUPAC
- 1-phenyl-5-pyridin-2-ylpyridin-2-one
- 現地名
- 1-フェニル-5-(ピリジン-2-イル)-1,2-ジヒドロピリジン-2-オン
- 英語名
- 1-Phenyl-5-(pyridin-2-yl)-1,2-dihydropyridin-2-one
- 分子式
- C16H12N2O
- 分子量
- 248.28
名称と別名
1-phenyl-5-(pyridin-2-yl)-1,2-dihydropyridin-2-one1-Phenyl-5-pyridin-2-ylpyridin-2-oneRefChem:435660691-967-3939-470-5381725-50-41-Phenyl-5-(pyridin-2-yl)-2(1H)-pyridone1-PHENYL-5-(PYRIDIN-2-YL)PYRIDIN-2(1H)-ONEMFCD216073931'-Phenyl-[2,3'-bipyridin]-6'(1'H)-one1'-Phenyl[2,3'-bipyridin]-6'(1'H)-one[2,3'-Bipyridin]-6'(1'H)-one, 1'-phenyl-
名称をさらに表示
1-フェニル-5-(ピリジン-2-イル)-1,2-ジヒドロピリジン-2-オンBL101Perampanel Impurity 41'-phenyl-[2,3'-bipyridine]-6'(1'H)-one5-(2-Pyridyl)-1-phenyl-1,2-dihydropyridine-2-one
Pyronoprene Impurity 41'-Phenyl-[2,3'-bipyridin]-6'(1'H)-one; 5-(2-Pyridyl)-1-phenyl-1,2-dihydropyridin-2-onePerampanel Intermediate 2JYR4TX42PXSCHEMBL687912DTXSID70610094JHBMGQOABUXDND-UHFFFAOYSA-NAKOS016028483
データベース識別子
- CAS
381725-50-4- PubChem CID
- 20872595
- DTXSID
DTXSID70610094- UNII
- JYR4TX42PX
- EC Number
- 691-967-3、939-470-5
- Nikkaji
- J2.329.738H
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 33.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 394
物理化学的性質
- 沸点
- 444.8 · 444.8±45.0 °C(Predicted)
- 比重(密度)
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- 酸解離定数(Pka)
- 4.73 · 4.73±0.19(Predicted)
- 外見
- Solid
- 色
- Pale Beige
- InChI
- InChI=1S/C16H12N2O/c19-16-10-9-13(15-8-4-5-11-17-15)12-18(16)14-6-2-1-3-7-14/h1-12H
- InChIKey
- JHBMGQOABUXDND-UHFFFAOYSA-N
- SMILES
- C1(C2C=CC(=O)N(C3=CC=CC=C3)C=2)=NC=CC=C1
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P271, P304+P340, P319, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Hazard Classes and Categories
STOT SE 3 (50%)
Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)
安全データ
- hs_code
- 2933399990
化学と産業
応用分野
使用1-Phenyl-5-(pyridin-2-yl)-2(1H)-pyridone is an intermediate in the synthesis of Perampanel (P285522), an antiepileptic drug.
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