7,8-ジヒドロキノリン-5(6H)-オン

5(6H)-Quinolinone, 7,8-dihydro-

HCID 3016811

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53400-41-2
標準SMILES: O=C1CCCc2ncccc21
InChIKey: YHHBKPWMEXGLKE-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: 5(6H)-Quinolinone, 7,8-dihydro-
IUPAC: 7,8-dihydro-6H-quinolin-5-one
現地名: 7,8-ジヒドロキノリン-5(6H)-オン
英語名: 5,6,7,8-Tetrahydroquinolinone-5
分子式: C9H9NO
分子量: 147.17

名称と別名

53400-41-27,8-Dihydro-5(6H)-quinolinone5(6H)-Quinolinone, 7,8-dihydro-DTXSID70201567RefChem:527546DTXCID001240587,8-Dihydroquinolin-5(6H)-one7,8-dihydro-6H-quinolin-5-one5,6,7,8-Tetrahydroquinolin-5-one5,6,7,8-Tetrahydroquinolinone-55,6,7,8-Tetrahydro-5-quinolinoneMFCD02181161

名称をさらに表示

7,8-ジヒドロキノリン-5(6H)-オン5,6,7,8-テトラヒドロキノリン-5-オン5,6,7,8-テトラヒドロキノリノン-57,8-ジヒドロ-5(6H)-キノリノン7,8-dihydroquinolin-5(6H)-one hydrochloridein-5(6H)-on7,8-DihydroquinoL7,8-Dihydro-6H-isoquin-5-one7,8-dihydro-5(6H)-Quinoli...7,8-Dihydroquinolin-5(6H)-on

7,8-Dihydro-5(6H)-quinolone5-Oxo-5,6,7,8-tetrahydroquinoline4,5,6,7,8-tetrahydro-5-quinolinone7,8-dihydroquinoline-5(6H)-oneSCHEMBL936485orb3022765SCHEMBL1450285SCHEMBL1652032

データベース識別子

CAS: 53400-41-2
PubChem CID: 3016811
DTXSID: DTXSID70201567
ChEMBL: CHEMBL3586000
EC Number: 692-491-9
Nikkaji: J89.779E

物性

構造計算による物性

XLogP: 1
極性表面積: 30 Å²
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: 0
重原子数: 11
形式電荷: 0
複雑度: 167

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 116 · 116-117 °C(Press: 6 Torr)
比重(密度): 1.168 · 1.168±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Sparingly), Methanol (Slightly)
酸解離定数(Pka): 3.85 · 3.85±0.20(Predicted)
外見: liquid
色: Yellow-brown
InChI: InChI=1S/C9H9NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6H,1,4-5H2
InChIKey: YHHBKPWMEXGLKE-UHFFFAOYSA-N
SMILES: N1C2=C(C(=O)CCC2)C=CC=1

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 4 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

hs_code: 2933499090

化学と産業

応用分野 · 1 件

使用7,8-Dihydro-5(6H)-quinolone is used as a reagent in the synthesis of pyridino N-alkylated nicotine analogs which can serve as nicotinic acetylcholine receptor antagonists. 7,8-Dihydro-5(6H)-quinolone is also used in the total synthesis of (±)-tangutorine, a novel indole alkaloid.