6-methoxy-1H-indole

• ChemBase编号: 13779
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: c12[nH]ccc2ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
• InChIKey: QJRWYBIKLXNYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1H-indole
• IUPAC传统名: 6-methoxy-1H-indole
• 别名: 6-甲氧基吲哚; 6-Methoxy indole; 6-METHOXYINDOLE; 6-methoxy-1H-indole; NSC 92517; 6-Methoxyindole; 1H-Indol-6-yl methyl ether; 6-Methoxy-1H-indole 98%; 6-Methoxy-1H-indole; 6-(Methyloxy)-1H-indole

登记号

• CAS号: 3189-13-7
• EC号: 221-689-6
• MDL号: MFCD00022780
• Beilstein号: 116483
• PubChem SID: 24848437; 160977086
• PubChem CID: 76659

理论计算性质

• Acid pKa: 16.35432
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9143366
• LogD (pH = 7.4): 1.9143366
• Log P: 1.9143366
• 摩尔折射率: 43.6077 cm^3
• 极化性: 18.098587 Å^3
• 极化表面积: 25.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Light Brown Solid
• 熔点: 76-80°C; 82-83°C; 90 - 92 °C; 90-92 °C(lit.); 90-94°C; 90-94°C
• 沸点: 105°C/0.2mm; 105°C/0.2mm

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT, LIGHT SENSITIVE; Irritant/Keep Cold; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: >95%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H9NO

详细说明

MP Biomedicals - 02155415

Crystalline

MP Biomedicals - 05210511

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139858

包装
500 mg in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for synthesis of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2
• Reactant for preparation of diindolyloxyindoles as anticancer agents3
• Reactant for preparation of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors4
• Reactant for preparation of 3-aroylindoles as anticancer agents5
• Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists6
• Reactant for preparation of heteroaryl ketones as VEGFR-2 inhibitors7