3,4-ジヒドロイソキノリン-1(2H)-オン

3,4-dihydroisoquinolin-1(2H)-one

HCID 150896CAS 1196-38-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
分子式: C9H9NO
平均分子量: 147.17 g/mol
単同位体質量: 147.06841391

概要

structure in first source

名称と識別子

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

名称と別名

1196-38-93,4-dihydroisoquinolin-1(2H)-one1-Oxo-1,2,3,4-tetrahydroisoquinoline1-Keto-1,2,3,4-tetrahydroisoquinolineDTXSID40152517RefChem:910616DTXCID70750083,4-dihydro-2H-isoquinolin-1-one1,2,3,4-tetrahydroisoquinolin-1-one1(2H)-Isoquinolinone, 3,4-dihydro-MFCD008539633,4-dihydro-1-isoquinolinone

名称をさらに表示

3,4-ジヒドロ-1(2H)-イソキノロン1,2,3,4-テトラヒドロイソキノリン-1-オン3,4-ジヒドロイソキノリン-1(2H)-オン3,4-ジヒドロ-1(2H)-イソキノリノン3,4-ジヒドロ-2H-イソキノリン-1-オンCHEMPACIFIC 438083,4-dihydroisoquinolin-1-olIsocarbostyril, 3,4-dihydro-3,4-Dihydro-1(2H)-isoquinolone4-Dihydro-2H-isoquinolin-1-one3,4-Dihydro-1H-isoquinolin-1-one

CHEMBL1688212Oprea1_5110023,4-dihydro-1(2H)-isoquinolinoneF2189-0996dihydroisoquinolone3nuu3,4-dihydroisocarbostyrilSCHEMBL61310

データベース識別子

CAS: 1196-38-9
PubChem CID: 150896
DTXSID: DTXSID40152517
ChEMBL: CHEMBL1688212
EC Number: 818-113-6
Nikkaji: J258.768H

物性

構造計算による物性

XLogP: 1.2
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: 166 °C · 166 °C
沸点: 138 · 138-143 °C(Press: 0.3 Torr)
比重(密度): 1.142 · 1.142
屈折率: 1.564 · 1.564
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 14.56 · 14.56±0.20(Predicted)
色: Yellow
InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)CCN1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.