异喹啉-N-氧化物 (HCID 290378)

概述

Isoquinoline N-oxide is a member of isoquinolines.

名称与标识

首选名称: isoquinolin-N-oxide
IUPAC: 2-oxidoisoquinolin-2-ium
中文名: 异喹啉-N-氧化物
英文名: ISOQUINOLINE N-OXIDE
分子式: C9H7NO
分子量: 145.16

名称与别名

Isoquinoline N-oxideIsoquinoline, 2-oxideIsoquinolin-N-oxideEINECS 216-242-7NSC 153684DTXSID80165282RefChem:149891Isoquinoline, 2-oxide (8CI)DTXCID6087773Isoquinoline, 2-oxide (8CI)(9CI)216-242-7RZIAABRFQASVSW-UHFFFAOYSA-N

展开更多名称

N-氧异喹啉异喹啉氮氧化物异喹啉-N-氧化物异喹啉-N-氧化物,98%异喹啉-N-氧化物, 最低 50% W/V 水溶液异喹啉-N-氧化物(CAS号:1532-72-5)异喹啉-N-氧化物, MIN 50% W/V IN WATERisoquinoline-oxideIsoquinoline N<2-OxylatoisoquinoliniumIsoquinoline N-oxide 98%Isoquinoline-N-oxide,94%

1532-72-5Isoquinoline 2-oxideIsoquinoline oxideIsoquinoline-N-oxide2-oxidoisoquinolin-2-iumMFCD00006903ISOQUINOLINEN-OXIDE2-Oxylatoisoquinoline-2-ium

数据库标识

CAS: 1532-72-5
PubChem CID: 290378
DTXSID: DTXSID80165282
ChEMBL: CHEMBL192697
ChEBI: CHEBI:185907
EC Number: 216-242-7
Nikkaji: J113.972J

性质

结构计算性质

XLogP: 0.3
极性表面积: 25.5 Å²
氢键供体: 0
氢键受体: 1
可旋转键: 0
重原子: 11
形式电荷: 0
复杂度: 138

物理化学性质

熔点: 103 · 103-105 °C(lit.)
沸点: 170 °C · 170°C 3mm
密度: 1.1555 · 1.1555 (rough estimate)
折射率: 1.45 · 1.4500 (estimate)
闪点: 170 °C/3mm · 170°C/3mm
储存条件: Inert atmosphere,Room Temperature
酸度系数(pKa): 0.74 · 0.74±0.30(Predicted)
形态: powder to crystal
颜色: Light yellow to Yellow to Orange
敏感性: Hygroscopic
BRN: 114345 · 114345
InChI: 1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc2ccccc2c1
CAS 数据库: 1532 · 1532-72-5(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

安全数据

wgk: 3
存储类别: 11 - Combustible Solids
安全说明: 24/25
海关编码: 2933499090
危险类别码: 36/38

化学与工业

药理信息

Metabolism/MetabolitesIsoquinoline N-oxide is a known human metabolite of isoquinoline.

制备方法 · 1 条

生产方法在50 mL圆底烧瓶中，依次加入异喹啉1.29 g、35%质量分数的过氧化氢1.1 g、5%质量分数的全氟磺酸树脂，以及10 mL水作为溶剂。将所得混合物置于30 W/20 kHz超声波反应器中反应15分钟。反应完成后，过滤除去体系中的全氟磺酸树脂催化剂，通过减压蒸馏除去溶剂中的水，最后通过重结晶纯化，得到目标产物异喹啉-N-氧化物1.39 g，收率为96%。参考文献：[1] Organic Letters, 2018, vol. 20, # 8, p. 2346 - 2350[2] Heterocyclic Communications, 2007, vol. 13, # 1, p. 25 - 28[3] Chemistry - A European Journal, 2014, vol. 20, # 2, p. 559 - 563[4] Patent: CN108003098, 2018, A. Location in patent: Paragraph 0085; 0086; 0087[5] Journal of the American Chemical Society, 2009, vol. 131, p. 3291 - 3306