4-[(ピリジン-4-イル)メチル]-2H-フタラジン-1-オン

4-(4-Pyridylmethyl)-1(2H)-phtalazinone

HCID 789954CAS 107558-48-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1[nH]nc(Cc2ccncc2)c2ccccc12
InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N
分子式: C14H11N3O
平均分子量: 237.26 g/mol
単同位体質量: 237.09021197

名称と識別子

優先名称: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
IUPAC: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
現地名: 4-[(ピリジン-4-イル)メチル]-2H-フタラジン-1-オン
英語名: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
分子式: C14H11N3O
分子量: 237.26

名称と別名

4-(4-Pyridylmethyl)-1(2H)-phtalazinoneRefChem:514511681-239-3107558-48-54-(pyridin-4-ylmethyl)phthalazin-1(2H)-one4-(4-Pyridylmethyl)-1(2H)-phthalazinone4-(pyridin-4-ylmethyl)-2H-phthalazin-1-oneMFCD004436644-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-1-one4-(4-pyridylmethyl)-2H-phthalazin-1-one4-(4-Pyridinylmethyl)-1(2H)-phthalazinone

名称をさらに表示

4-[(ピリジン-4-イル)メチル]-2H-フタラジン-1-オン4-(ピリジン-4-イルメチル)フタラジン-1(2H)-オン4-(4-ピリジルメチル)-1(2H)-フタラジノン4-(4-ピリジルメチル)-1(2H)-フタラジノン, 96%Venadaparib Impurity 6Epalrestat Impurity 33Piperidine,1-(3-butyn-5-yl)-4-Pyridin-4-yl-2H-phthalazin-1-one1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-

1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-; 1(2H)-Phthalazinone, 4-(4-pyridylmethyl)- (6CI); 4-(4-Pyridinylmethyl)-1(2H)-phthalazinone; 4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-oneEnamine_0002244-pyridin-4-ylmethyl-2h-phthalazin-1-oneChemDiv1_000169Cambridge id 5237055Oprea1_547303Oprea1_610142Oprea1_698345

データベース識別子

CAS: 107558-48-5
PubChem CID: 789954
DTXSID: DTXSID10355038
EC Number: 681-239-3

物性

構造計算による物性

XLogP: 1.5
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 347

物理化学的性質

融点: 215 · 215-217℃
比重(密度): 1.29 · 1.29±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 11.93 · 11.93±0.40(Predicted)
外見: 個体
色: 白い

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.