ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase编号: 250807
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(c(n(c2c1cc(cc2)O)CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)ccc2n(c1C)CC
• InChI: InChI=1S/C14H17NO3/c1-4-15-9(3)13(14(17)18-5-2)11-8-10(16)6-7-12(11)15/h6-8,16H,4-5H2,1-3H3
• InChIKey: FXMYTLXTYCIQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-hydroxy-2-methylindole-3-carboxylate
• 别名: ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

登记号

• CAS号: 49742-74-7
• MDL号: MFCD00788169
• PubChem SID: 164306717
• PubChem CID: 618997

理论计算性质

• Acid pKa: 9.491753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9087288
• LogD (pH = 7.4): 2.905293
• Log P: 2.9087727
• 摩尔折射率: 70.6943 cm^3
• 极化性: 27.769098 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185°C
• 疏水性(logP): 3.977

产品相关信息

• 纯度: 95%