1-Methyl-5-Nitro-1H-Indazole 1-甲基-5-硝基-1H-吲唑

CAS 5228-49-9 MFCD01318163

化学结构图

5228-49-9
SMILES: Cn1ncc2cc([N+](=O)[O-])ccc21

化学属性

Mol. FormulaC8H7N3O2
Mol. Weight177.16
Melting Point158-162°C
TSCANo
Density
Boiling Point332.9°C at 760 mmHg

别名和识别编码

Chemical Name1-Methyl-5-Nitro-1H-Indazole
CAS Number5228-49-9
Alfabeta NameMETHYLNITROINDAZOLE H151-----
MDL NumberMFCD01318163
Synonym 1-Methyl-5-nitro-1H-indazole {LY} 1-Methyl-5-nitro-1H-indazole {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro-1H-indazole {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Methyl-5-nitro
EC Number000-000-0
Beilstein Registry Number168080
Chemical Name Translation1-甲基-5-硝基-1H-吲唑
LabNetwork Molecule IDLN00001886
PubChem Substance ID280211
InChIInChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
Canonical SMILESO=[N+](C1=CC2=C(N(C)N=C2)C=C1)[O-]
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; carbocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; 1fragment
  • {KO} Nitros

相关文献及参考

  • Short: III/35B Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts and Coupling Constants for Fluorine-19 and Nitrogen-15 Author: Balasubramanian, M.; Gupta, R.R.; Jain, M.; Perumal, S. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35B Year: 1998 ISBN: 3-540-63275-1 ISBN: 978-3-540-63275-7 Internet Resource: DOI:10.1007/b55685 RefComment: VII, 242 pages. With CD-ROM. Hardcover Abstract: This volume provides a comprehensive and evaluated compilation of nuclear magnetic resonance data. Chemical shifts and coupling constants of boron-11 and phosphorus-31 (subvol. A), fluorine-19 and nitrogen-15 (subvol. B), hydrogen-1 (subvol. C), and carbon-13 (subvol. D) compounds are tabulated together with the gross- and structure formulas and the most readily available solvents. Due to the large amount of the data merely chemical shifts are presented in the printed versions, and all the data, chemical shifts and coupling constants are provided on CO-ROM's.

安全信息

Warnings IRRITANT
Packing GroupII
Hazard Codes Xi
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
Risk Statements
  • R20/22 Harmful by inhalation and if swallowed 吸入和不慎吞咽有害
  • R68 Possible risk of irreversible effects 可能有不可挽回的作用的危险
UN Number 2811
GHS Symbol
Signal word
WGK Germany
Precautionary statements
RTECS
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
3
Rotatable Bonds
0
H-bond Donors
0
LogP
1

其他信息

  • Hazard Note:Irritant
  • MOL 文件:5228-49-9.mol
  • 1-甲基-5-硝基-1H-吲唑价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 L16155 1-甲基-5-硝基-1H-吲唑, 98+% 1-Methyl-5-nitro-1H-indazole, 98+% 250mg 487元 2010/05/25 L16155 1-甲基-5-硝基-1H-吲唑, 98+% 1-Methyl-5-nitro-1H-indazole, 98+% 1g 1484元
  • 图谱信息:1-甲基-5-硝基-1H-吲唑(5228-49-9)核磁图( 1 HNMR)
  • Alfa Aesar:1-甲基-5-硝基-1H-吲唑,98+% 1-Methyl-5-nitro-1H-indazole, 98+%(5228-49-9)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Indazoles 吲唑
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Indazoles 吲唑

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