4-(ベンジルオキシ)-2(1H)-ピリドン

4-Benzyloxy-2(1H)-pyridone

HCID 3607724CAS 53937-02-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1cc(OCc2ccccc2)cc[nH]1
InChIKey: DOVNUEPFPBWTSV-UHFFFAOYSA-N
分子式: C12H11NO2
平均分子量: 201.22 g/mol
単同位体質量: 201.07897859

名称と識別子

優先名称: 4-Benzyloxy-2(1H)-pyridone
IUPAC: 4-phenylmethoxy-1H-pyridin-2-one
現地名: 4-(ベンジルオキシ)-2(1H)-ピリドン
英語名: 4-BENZYLOXY-2(1 H)-PYRIDONE
分子式: C12H11NO2
分子量: 201.22

名称と別名

4-Benzyloxy-2(1H)-pyridoneRefChem:518511628-287-353937-02-34-Benzyloxy-2-(1H)-pyridone4-BENZYLOXY-2-HYDROXYPYRIDINE4-Benzyloxypyridin-2-one4-(Benzyloxy)pyridin-2(1H)-one4-(Benzyloxy)pyridin-2-ol4-BENZYLOXY-2(1 H)-PYRIDONE4-phenylmethoxy-1H-pyridin-2-one2(1H)-Pyridinone, 4-(phenylmethoxy)-

名称をさらに表示

4-ベンジルオキシ-2(1H)-ピリドン4-(ベンジルオキシ)ピリジン-2(1H)-オン4-(ベンジルオキシ)-1,2-ジヒドロピリジン-2-オン4-(ベンジルオキシ)-2(1H)-ピリドン4-ベンジルオキシ-2-ヒドロキシピリジン4-(ベンジルオキシ)ピリジン-2-オール2G/10G/1KG4-Benzyloxy-pyridin-2-ol4-benzyloxy-2(1H)-pyrodone4-Benzyloxy-2(1 H)-pyridine4-Benzyloxypyridin-2-one?New4-(Benzyloxy)pyridin-2-ol 97%

4-(benzyloxy)-1,2-dihydropyridin-2-oneMFCD04039771MLS001360006SMR0012243274-Benzyloxy-1H-pyridin-2-one4-(phenylmethoxy)hydropyridin-2-one4-benzyloxypyridone4-benzyloxypyridinone

データベース識別子

CAS: 53937-02-3
PubChem CID: 3607724
DTXSID: DTXSID30394121
ChEMBL: CHEMBL1475400
EC Number: 628-287-3
Nikkaji: J281.983J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 38.3 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: 15
形式電荷: 0
複雑度: 288

実験および物理化学的性質

Solubility>30.2 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 201 · 201-203 °C (lit.)
沸点: 464.3 · 464.3±45.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.09 · 11.09±0.10(Predicted)
外見: 粉
色: 黄色からオレンジ、茶色
InChI: 1S/C12H11NO2/c14-12-8-11(6-7-13-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,13,14)
InChIKey: DOVNUEPFPBWTSV-UHFFFAOYSA-N
SMILES: O=C1NC=CC(OCc2ccccc2)=C1
CAS データベース: 53937 · 53937-02-3

安全と法規制

GHS分類

GHS Classification · 4 件

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)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29337900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Benzyloxy-2(1H)-pyridone may be used for the synthesis of novel 2-pyridone derivatives. It may be used for the alkylation of the pyridine nitrogen under mild and anhydrous conditions, via reaction with n-Bu4I and KOBu-t.

一般的な説明N-alkylation of 4-benzyloxy-2(1H)-pyridone with the corresponding benzyl halides has been reported.