methyl 1H-indole-3-carboxylate

• ChemBase编号: 7885
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: c1ccc2c(c1)[nH]cc2C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
• InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-indole-3-carboxylate
• IUPAC传统名: methyl 1H-indole-3-carboxylate
• 别名: 吲哚-3-甲酸甲酯; 3-Methoxycarbonylindole; 3-Carbomethoxyindole; Methyl indolyl-3-carboxylate; Methyl indole-3-carboxylate; methyl 1H-indole-3-carboxylate; Methyl indole-3-carboxylate; Indole-3-carboxylic acid methyl ester; Methyl 3-indolecarboxylate

登记号

• CAS号: 942-24-5
• MDL号: MFCD00189407
• Beilstein号: 142023
• PubChem SID: 24864651; 160971192
• PubChem CID: 589098

理论计算性质

• Acid pKa: 12.198919
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0754848
• LogD (pH = 7.4): 2.075478
• Log P: 2.0754848
• 摩尔折射率: 49.1698 cm^3
• 极化性: 19.968628 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

• 外观: Powder
• 熔点: 149-152 °C(lit.); 149-152°C; 149-152°C

安全信息

• 保存注意事项: IRRITANT
• 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

产品相关信息

• 纯度: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 395307

包装
25, 100 g in glass bottle
Application
Reactant for preparation of:
• Nitric oxide synthase (nNOS) inhibitorS1
• Protein kinase c alpha (PKCα) inhibitors2
• Inhibitors of the C-terminal domain of RNA polymerase II as antitumor agents
• Kinase insert domain receptor (KDR) inhibitors3
• Organocatalysts for the anti-Mannich reaction4
• Very late antigen-4 (VLA-4) antagonists5
• Inhibitors of Human 5-Lipoxygenase6
• Serotonin 5-HT4 receptor antagonists7
• Hyaluronidase inhibitors8Reactant for:
• Enantioselective Meerwein-Eschenmoser Claisen rearrangement reactions†