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5-硝基-1(2H)-异喹啉酮 | 82827-08-5

5-硝基-1(2H)-异喹啉酮结构式图片|82827-08-5结构式图片
5-硝基-1(2H)-异喹啉酮
5-nitro-1(2H)-isoquinolinone
82827-08-5
C9H6N2O3
190.15554189682
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:5-硝基-1(2H)-异喹啉酮结构式
231378
名称和标识符
MDL MFCD00232024
InChIKey GMDPUTAUKHHDCI-UHFFFAOYSA-N
Inchi 1S/C9H6N2O3/c12-9-7-2-1-3-8(11(13)14)6(7)4-5-10-9/h1-5H,(H,10,12)
SMILES O=C1C2C=CC=C(C=2C=CN1)[N+](=O)[O-]
别名信息
- 中文别名 -
  • 5-硝基-1(2H)-异喹啉酮
- 英文别名 -
  • 5-nitroisoquinolin-1(2H)-one
  • 1(2H)-Isoquinolinone,5-nitro-
  • 5-Nitro-2H-isoquinolin-1-one
  • 5-nitro-1(2H)-isoquinolinone
  • 5-Nitroisocarbostyril
  • 5-nitroisocarbostyryl
  • 5-nitroisoquinoline-1(2H)-one
  • 5-nitroisoquinolinone
  • 5-Nitroisoquinolin-1-ol
  • 5-Nitro-1(2H)-isoquinolinone (ACI)
  • Isocarbostyril, 5-nitro- (6CI, 7CI)
  • NSC 27502
物化性质
实验特性
LogP 1.95950
PSA 78.68000
熔点 252-254 ºC
密度 1.419
计算特性
精确分子量 190.03800
氢键供体数量 1
氢键受体数量 2
可旋转化学键数量 1
重原子数量 14
海关数据
海关编码 2933790090
海关数据

中国海关编码:

2933790090

概述:

2933790090 其他内酰胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:9.0% 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933790090. other lactams. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:9.0%. General tariff:20.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Reductive cyclization of 2-cyanomethyl-3-nitrobenzoates
Woon, Esther C. Y.; et al, Letters in Organic Chemistry, 2006, 3(8), 619-621

合成路线:3 步

反应条件:
参考文献:
A new synthetic route to isoquinolin-1(2H)-one derivatives from 3-hydroxyphthalide
Sugimoto, Akiko; et al, Synthesis, 1995, (4), 431-4

合成路线:2 步

反应条件:
参考文献:
Fast, Base-Free and Aqueous Synthesis of Quinolin-2(1H)-ones under Ambient Conditions
Xie, Long-Yong; et al, ACS Sustainable Chemistry & Engineering, 2017, 5(11), 10407-10412

合成路线:1 步

反应条件:
参考文献:
Synthesis and mechanistic study of isoquinolinones from cinnamoyl azides
Chuang, Ta-Hsien; et al, Journal of the Chinese Chemical Society (Taipei, 2006, 53(2), 413-420

合成路线:3 步

反应条件:
参考文献:
Design, synthesis, and biological evaluation of isoquinolin-1(2H)-one derivates as tankyrase-1/2 inhibitors
Yao, Haiping; et al, Pharmazie, 2021, 76(4), 132-137

合成路线:1 步

反应条件:
参考文献:
Fast, Base-Free and Aqueous Synthesis of Quinolin-2(1H)-ones under Ambient Conditions
Xie, Long-Yong; et al, ACS Sustainable Chemistry & Engineering, 2017, 5(11), 10407-10412

合成路线:1 步

反应条件:
参考文献:
Regioselectivity of the amination of some nitroisoquinolines by liquid ammonia/potassium permanganate
Wozniak, Marian; et al, Liebigs Annalen der Chemie, 1990, (7), 653-7

合成路线:1 步

反应条件:
参考文献:
Reductive cyclization of 2-cyanomethyl-3-nitrobenzoates
Woon, Esther C. Y.; et al, Letters in Organic Chemistry, 2006, 3(8), 619-621

合成路线:1 步

反应条件:
参考文献:
5-Benzamidoisoquinolin-1-ones and 5-(ω-Carboxyalkyl)isoquinolin-1-ones as Isoform-Selective Inhibitors of Poly(ADP-ribose) Polymerase 2 (PARP-2)
Sunderland, Peter T.; et al, Journal of Medicinal Chemistry, 2011, 54(7), 2049-2059

合成路线:2 步

反应条件:
参考文献:
Novel 5-HT3 antagonists. Isoquinolinones and 3-aryl-2-pyridones
Matsui, Toshiaki; et al, Journal of Medicinal Chemistry, 1992, 35(18), 3307-19

合成路线:2 步

反应条件:
参考文献:
A new synthetic route to isoquinolin-1(2H)-one derivatives from 3-hydroxyphthalide
Sugimoto, Akiko; et al, Synthesis, 1995, (4), 431-4

合成路线:1 步

反应条件:
参考文献:
A new synthetic route to isoquinolin-1(2H)-one derivatives from 3-hydroxyphthalide
Sugimoto, Akiko; et al, Synthesis, 1995, (4), 431-4

合成路线:1 步

反应条件:
参考文献:
Polydopamine-Coated Polyurethane Foam as a Structured Support for the Development of an Easily Reusable Heterogeneous Photocatalyst Based on Eosin Y
Peng, Han; et al, Catalysts, 2023, 13(3),

合成路线:1 步

反应条件:
参考文献:
Discovery of Benzopyridone-Based Transient Receptor Potential Vanilloid 1 Agonists and Antagonists and the Structural Elucidation of Their Activity Shift
Thorat, Shivaji A.; et al, Journal of Medicinal Chemistry, 2021, 64(1), 370-384

合成路线:2 步

反应条件:
参考文献:
Reductive cyclization of 2-cyanomethyl-3-nitrobenzoates
Woon, Esther C. Y.; et al, Letters in Organic Chemistry, 2006, 3(8), 619-621

合成路线:3 步

反应条件:
参考文献:
Reductive cyclization of 2-cyanomethyl-3-nitrobenzoates
Woon, Esther C. Y.; et al, Letters in Organic Chemistry, 2006, 3(8), 619-621

合成路线:2 步

反应条件:
参考文献:
Synthesis and mechanistic study of isoquinolinones from cinnamoyl azides
Chuang, Ta-Hsien; et al, Journal of the Chinese Chemical Society (Taipei, 2006, 53(2), 413-420

合成路线:1 步

反应条件:
参考文献:
Regioselectivity of the amination of some nitroisoquinolines by liquid ammonia/potassium permanganate
Wozniak, Marian; et al, Liebigs Annalen der Chemie, 1990, (7), 653-7
专业数据库参考
PubChemId 231378
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