1,2-ジヒドロイソキノリン-3(4H)-オン

1,4-dihydro-2H-isoquinolin-3-one

HCID 90469

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 24331-94-0
標準SMILES: O=C1Cc2ccccc2CN1
InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N
分子式: C9H9NO
平均分子量: 147.17 g/mol
単同位体質量: 147.06841391

名称と識別子

優先名称: 1,4-dihydro-2H-isoquinolin-3-one
IUPAC: 2,4-dihydro-1H-isoquinolin-3-one
現地名: 1,2-ジヒドロイソキノリン-3(4H)-オン
英語名: 1,4-Dihydro-3(2H)-isoquinolinone
分子式: C9H9NO
分子量: 147.17

名称と別名

1,4-Dihydro-2H-isoquinolin-3-oneEINECS 246-174-3DTXSID90179072NSC 134509RefChem:416780DTXCID20101563246-174-31,4-Dihydro-3(2H)-isoquinolinone24331-94-01,4-dihydroisoquinolin-3(2H)-one2,4-dihydro-1H-isoquinolin-3-one1,2,3,4-tetrahydroisoquinolin-3-one

名称をさらに表示

1,2-ジヒドロイソキノリン-3(4H)-オン1,2,3,4-テトラヒドロイソキノリン-3-オン1,4-ジヒドロイソキノリン-3(2H)-オン1,4-ジヒドロ-3(2H)-イソキノリノン1,2-Dihydroisoquinoline-3(4H)-one1,4-Dihydroisoquinolin-3(2H)-one - [D94553]

1,2-dihydroisoquinolin-3(4H)-oneMFCD034603549F2N73Z6PH3(2H)-ISOQUINOLINONE, 1,4-DIHYDRO-SCHEMBL89023CHEMBL1210771NSC-134509AB15535

データベース識別子

CAS: 24331-94-0
PubChem CID: 90469
DTXSID: DTXSID90179072
ChEMBL: CHEMBL1210771
UNII: 9F2N73Z6PH
EC Number: 246-174-3
Nikkaji: J28.244H

物性

構造計算による物性

XLogP: 0.7
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 146 · 146-148 °C
沸点: 370.6 · 370.6±31.0 °C(Predicted)
比重(密度): 1.142 · 1.142±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 16.35 · 16.35±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.