7-methoxy-1H-indole

• ChemBase编号: 10105
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: O(C)c1c2c(cc[nH]2)ccc1
• Canonical SMILES: COc1cccc2c1[nH]cc2
• InChI: InChI=1S/C9H9NO/c1-11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3
• InChIKey: FSOPPXYMWZOKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1H-indole
• IUPAC传统名: 7-methoxy-1H-indole
• 别名: 7-甲氧基吲哚; NSC 100739; 7-Methoxyindole; 7-Methoxy-1H-indole; 7-Methoxyindole

登记号

• CAS号: 3189-22-8
• EC号: 221-690-1
• MDL号: MFCD00047203
• PubChem SID: 160973412; 24847155
• PubChem CID: 76660

理论计算性质

• Acid pKa: 15.614901
• 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: 18.105568 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

• 沸点: 106°C/0.39mm; 106°C/0.4mm; 108-110 °C/0.3 mmHg(lit.)
• 闪点: >113 °C; >235.4 °F
• 密度: 1.126 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.612(lit.)
• 疏水性(logP): 2.153

安全信息

• 保存注意事项: Irritant; LIGHT SENSITIVE, KEEP COLD
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-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%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9NO

详细说明

Sigma Aldrich - 113980

包装
1 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2
• Reactant for preparation of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for preparation of bis(indolyl)alkanehydroxamic acids as histone deacetylase inhibitors4
• Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 25