6-Methoxyindole 6-甲氧基吲哚

CAS 3189-13-7 MFCD00022780

化学结构图

3189-13-7
SMILES: COc1ccc2cc[nH]c2c1

化学属性

Mol. FormulaC9H9NO
Mol. Weight147.17
Melting Point90-92°C
Density1.422
TSCANo
Boiling Point297.8°C at 760 mmHg
Stability对光敏感
Flash Point105°C/0.2mm
Appearance 淡黄色固体,熔点90-92℃,沸点 105℃ (0.2mmHg)

别名和识别编码

Chemical Name6-Methoxyindole
CAS Number3189-13-7
Alfabeta NameINDOLYLMETHYLETHER H16---
MDL NumberMFCD00022780
Synonym 6-Methoxyindole {LY} 6-Methoxyindole {} {LY} 6-Methoxyindole {} {} {LY} 6-Methoxyindole {} {} {} {LY} 6-Methoxyindole {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-Methoxyindole {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
EC Number221-689-6
Beilstein Registry Number116483
PubChem Substance ID76659
Chemical Name Translation6-甲氧基吲哚
Reaxys-RN116483
InChIKeyQJRWYBIKLXNYLF-UHFFFAOYSA-N
LabNetwork Molecule IDLN00006087
InChIInChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
Canonical SMILESCOC1=CC2=C(C=C1)C=CN2
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分类

  • {KO} AminesSecondaryHeteroNH
  • {SNA} Building Blocks, C7 to C9, Chemical Synthesis, Heterocyclic Building Blocks, Indoles
  • Indole Derivatives
  • {uni_hamburg} no charge; nitrogen heterocycle; carbocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; ether; 1fragment

产品应用

  • 1.Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators.
  • 2.Reactant for synthesis of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors.
  • 3.Reactant for preparation of diindolyloxyindoles as anticancer agents.
  • 4.Reactant for preparation of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors.
  • 5.Reactant for preparation of 3-aroylindoles as anticancer agents.
  • 6.Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists.
  • 7.Reactant for preparation of heteroaryl ketones as VEGFR-2 inhibitors.

相关文献及参考

  • Short: III/35D3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 3: Heterocycles Author: Gupta, R.R.; Jain, M.; Lechner, M.D.; Mikhova, B.M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D3 Year: 2007 Keyword: C-13; NMR; carbon-13; chemical shifts; coupling constants; heterocycles; nuclear magnetic resonance ISBN: 978-3-540-29731-4 ISBN: 3-540-29731-6 Internet Resource: DOI: 10.1007/978-3-540-47067-0 RefComment: VIII, 342 p., 1 illus., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. NMR is now a leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei B-11 and P-31, subvolume III/35B contains the nuclei F-19 and N-15, subvolume III/35C contains the nucleus H-1, subvolume III/35D contains the nucleus C-13, subvolume III/35E contains the nucleus O-17, and subvolume III/35G contains the nucleus Se-77. More nuclei are planned for future volumes.
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

Warnings IRRITANT, LIGHT SENSITIVE
Signal word
GHS Symbol
WGK Germany3
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适,呼叫解毒中心或医生/医师。
  • P321 Specific treatment (see … on this label). 具体治疗(见本标签上的)。
  • P332+P313
  • P337+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服,清洗后方可重新使用
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi

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 Donors
1
H-bond Acceptors
1
Rotatable Bonds
1
LogP
1

其他信息

  • Hazard Note:Irritant/Keep Cold
  • Alfa Aesar:6-甲氧基吲哚,98+% 6-Methoxyindole, 98+%(3189-13-7)
  • 上游原料:N,N-二甲基甲酰胺 --> 碳酸钾 --> 钯 --> 乙腈 --> 硫酸二甲酯 --> 甘氨酸 --> N,N-二甲基甲酰胺二甲基缩醛 --> 四氢吡咯 --> 4-甲基-3-硝基苯酚
  • 下游产品:肉叶云香碱 --> 6-甲氧基吲哚-3-甲醛
  • Acros Organics:6-甲氧基吲哚 6-Methoxyindole, 98%(3189-13-7)
  • 6-甲氧基吲哚价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 M1214 6-甲氧基吲哚 6-Methoxyindole 1G 1910元 2014/06/02 M1214 6-甲氧基吲哚 6-Methoxyindole 100MG 366元 2010/06/21 368145000 6-甲氧基吲哚 6-Methoxyindole 98% 500 MG 1621元
  • MOL 文件:3189-13-7.mol
  • Sigma Aldrich:3189-13-7(sigmaaldrich)
  • TCI Shanghai:6-甲氧基吲哚 6-Methoxyindole,>;98.0%(GC)(3189-13-7)
  • 敏感性:Light Sensitive

系列性分类


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