methyl 1H-indole-5-carboxylate

• ChemBase编号: 34945
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
• InChIKey: DRYBMFJLYYEOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-indole-5-carboxylate
• IUPAC传统名: methyl 1H-indole-5-carboxylate
• 别名: 吲哚-5-甲酸甲酯; 吲哚-5-羧酸甲酯; Methyl 1H-indole-5-carboxylate; 5-(Methoxycarbonyl)-1H-indole; Indole-5-carboxylic acid, methyl ester; Methyl indole-5-carboxylate; Methyl indole-5-carboxylate; Indole-5-carboxylic acid methyl ester; 5-(Methoxycarbonyl)indole; H-Indole-5-carboxylic Acid Methyl Ester; Methyl Indole-6-carboxylate

登记号

• CAS号: 1011-65-0
• EC号: 000-000-0
• MDL号: MFCD00153023
• Beilstein号: 474256
• PubChem SID: 24873426; 160998252
• PubChem CID: 2737635

理论计算性质

• Acid pKa: 15.664605
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0754848
• LogD (pH = 7.4): 2.0754848
• Log P: 2.0754848
• 摩尔折射率: 49.1698 cm^3
• 极化性: 19.959286 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale orange Solid
• 熔点: 123-126°C; 123-126°C; 124-126°C; 126-128 °C(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Keep Cold/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: 26-36; 26-37
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 511188

包装
1, 5 g in glass bottle
Application
reactant for biosynthesis of inhibitors of protein kinases1reactant in metal-free Friedel-Crafts alkylation2reactant in preparation of diphenylsulfonium ylides from Martin′s sulfurane3reactant in cross dehydrogenative coupling reactions4reactant in synthesis of indirubin derivatives5reactant in preparation of aminoindolylacetates6