methyl 2-(1H-indol-3-yl)-2-oxoacetate

• ChemBase编号: 58769
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: c1c2c(ccc1)[nH]cc2C(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
• InChIKey: VFIJGAWYVXDYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1H-indol-3-yl)-2-oxoacetate
• IUPAC传统名: methyl 2-(1H-indol-3-yl)-2-oxoacetate
• 别名: 吲哚-3-乙醛酸甲酯; Methyl 2-(indol-3-yl)-2-oxoacetate; Methyl 3-indoleglyoxylate; INDOLE-3-GLYOXYLIC METHYLESTER; Methyl 1H-indol-3-yl(oxo)acetate; Methyl 2-(1H-indol-3-yl)-2-oxoacetate; Methyl (Indol-3-yl)oxoacetate; α-Oxo-1H-indole-3-acetic Acid Methyl Ester; Methyl Indolyl-3-glyoxylate

登记号

• CAS号: 18372-22-0
• MDL号: MFCD00047173
• PubChem SID: 162063532; 24873805
• PubChem CID: 588944

理论计算性质

• Acid pKa: 11.993123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9684768
• LogD (pH = 7.4): 1.9684662
• Log P: 1.9684769
• 摩尔折射率: 54.1113 cm^3
• 极化性: 21.872551 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Methanol
• 外观: Pale Yellow Fine Powder
• 熔点: 223-225°C; 227-230 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Temperature Sensitive
• 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
• 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+%; 98%
• Empirical Formula (Hill Notation): C11H9NO3

详细说明

MP Biomedicals - 05220791

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 515213

包装
5 g in glass bottle
Application

• Reactant for preparation of sotrastaurin analogs as protein kinase inhibitors1
• Reactant for synthesis of GSK-3 inhibitors2
• Reactant for Diels-Alder cycloaddition3
• Reactant for preparation of a Janus kinase 3 inhibitor4
• Reactant for synthesis of cephalandole alkaloids5
• Reactant for stereoselective preparation of COX-2 inhibitor as anticancer agent6
• Reactant for synthesis of cycloalkene indole carbazole alkaloids via ring-closing metathesis7