5-methoxy-4-methyl-1H-indole

• ChemBase编号: 151790
• 分子式: C10H11NO
• 平均质量: 161.20044
• 单一同位素质量: 161.08406398
• SMILES: Cc1c2cc[nH]c2ccc1OC
• Canonical SMILES: COc1ccc2c(c1C)cc[nH]2
• InChI: InChI=1S/C10H11NO/c1-7-8-5-6-11-9(8)3-4-10(7)12-2/h3-6,11H,1-2H3
• InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-methyl-1H-indole
• IUPAC传统名: 5-methoxy-4-methyl-1H-indole
• 别名: 5-甲氧基-4-甲基吲哚; 5-Methoxy-4-methylindole; 5-Methoxy-4-Methyl-1H-indole

登记号

• CAS号: 302912-21-6
• MDL号: MFCD01863615
• PubChem SID: 24873105; 162245937
• PubChem CID: 3296242

理论计算性质

• Acid pKa: 17.246708
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.427758
• LogD (pH = 7.4): 2.427758
• Log P: 2.427758
• 摩尔折射率: 48.6489 cm^3
• 极化性: 19.864388 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

• 熔点: 76-79 °C(lit.)

安全信息

• 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
• 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

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C10H11NO

详细说明

Sigma Aldrich - 497231

包装
1 g in glass bottle
Application

• Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 21
• Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists2