ethyl 5-fluoro-1H-indole-2-carboxylate

• ChemBase编号: 65029
• 分子式: C11H10FNO2
• 平均质量: 207.2010032
• 单一同位素质量: 207.06955679
• SMILES: c1(ccc2[nH]c(cc2c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H10FNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: VIKOQTQMWBKMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-fluoro-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-fluoro-1H-indole-2-carboxylate
• 别名: 5-氟吲哚-2-甲酸乙酯; Ethyl 5-fluoro-1H-indole-2-carboxylate; 5-Fluoroindole-2-carboxylic acid ethyl ester; Ethyl 5-fluoroindole-2-carboxylate

登记号

• CAS号: 348-36-7
• MDL号: MFCD00152076
• Beilstein号: 170254
• PubChem SID: 162030768; 24881016
• PubChem CID: 2727899

理论计算性质

• Acid pKa: 11.326229
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.494995
• LogD (pH = 7.4): 2.4949505
• Log P: 2.4949958
• 摩尔折射率: 54.0123 cm^3
• 极化性: 21.457952 Å^3
• 极化表面积: 42.09 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

• 熔点: 146-150 °C; 147-152°C

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C11H10FNO2

详细说明

Sigma Aldrich - 579858

包装
1, 5 g in glass bottle
Application

• Reactant for preparation of antitumor agents1
• Reactant for preparation of antihyperlipidemic agents2
• Reactant for preparation of factor Xa inhibitors3
• Reactant for preparation of potential antiarrhythmic agents4
• Reactant for preparation of inhibitors of the cytosolic phospholipase A25
• Reactant for preparation of thromboxane receptor antagonist and thromboxane synthase inhibitor via Mitsunobu reaction6