1-methyl-1H-indole-3-carbaldehyde

• ChemBase编号: 17660
• 分子式: C10H9NO
• 平均质量: 159.18456
• 单一同位素质量: 159.06841391
• SMILES: c12c(n(cc1C=O)C)cccc2
• Canonical SMILES: O=Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
• InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-methylindole-3-carbaldehyde
• 别名: 1-甲基吲哚-3-甲醛; 1-Methyl-1H-indole-3-carbaldehyde; 3-Formyl-1-methyl-1H-indole; 1-Methyl-1H-indole-3-carboxaldehyde; 3-Formyl-1-methylindole; NSC 83042; 1-Methylindole-3-carboxaldehyde

登记号

• CAS号: 19012-03-4
• EC号: 242-750-3
• MDL号: MFCD00014570
• Beilstein号: 121302
• PubChem SID: 160980967; 24861954
• PubChem CID: 87894

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.008186
• LogD (pH = 7.4): 2.008186
• Log P: 2.008186
• 摩尔折射率: 48.6252 cm^3
• 极化性: 19.236515 Å^3
• 极化表面积: 22.0 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: 61 - 63°C; 67-71°C; 68-70°C; 70-72 °C(lit.)
• 分配系数: 2.589
• 疏水性(logP): 2.199

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 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: 26-37/39
• 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

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C10H9NO

详细说明

Sigma Aldrich - 357987

包装
5, 25 g in glass bottle
Application

• Reactant for preparation of nitroolefins and β-nitroalcohols via microwave- or ultrasound-assisted Henry reactions1
• Reactant for synthesis of quinolinones via three-component Ugi reaction2
• Reactant for synthesis of α-ketoamides as inhibitors of Dengue virus protease with antiviral activity in cell-culture3
• Reactant for preparation of thiazolopyrimidinones as inhibitors of Bcl-2 proteins4
• Reactant for preparation of vinylindoles via Peterson olefination or olefination with Nysted reagent5
• Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents6