1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indazole-3-carboxylic acid

• ChemBase编号: 162581
• 分子式: C13H13FN2O4
• 平均质量: 280.2517232
• 单一同位素质量: 280.08593513
• SMILES: c1(ccc2c(c1)c(nn2C(=O)OC(C)(C)C)C(=O)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(nn2C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H13FN2O4/c1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18/h4-6H,1-3H3,(H,17,18)
• InChIKey: OMQIWLDKTZMYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-fluoroindazole-3-carboxylic acid
• 别名: 5-Fluoro-1H-indazole-1,3-dicarboxylic Acid 1-(1,1-Dimethylethyl)ester; 1-Boc-5-fluoro-3-indazole-carboxylic Acid

登记号

• CAS号: 886368-29-2
• PubChem SID: 162256716
• PubChem CID: 40424307

理论计算性质

• Acid pKa: 3.1083744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.112638585
• LogD (pH = 7.4): -0.98471916
• Log P: 2.4755027
• 摩尔折射率: 67.8732 cm^3
• 极化性: 26.702099 Å^3
• 极化表面积: 81.42 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: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 280-282°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B655900

A indazolecarboxamide derivative used as 5-HT4 receptor agonist.