5-methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase编号: 40609
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C1=CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C
• InChI: InChI=1S/C15H18N2O/c1-17-7-5-11(6-8-17)14-10-16-15-4-3-12(18-2)9-13(14)15/h3-5,9-10,16H,6-8H2,1-2H3
• InChIKey: TTZUYLGBEOWNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC传统名: 5-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
• 别名: 4-(5-Methoxy-1H-indol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridine; 5-Methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole; 5-Methoxy-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole

登记号

• CAS号: 55556-41-7
• MDL号: MFCD08276947
• PubChem SID: 162045372
• PubChem CID: 3055249

理论计算性质

• Acid pKa: 16.48468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6346471
• LogD (pH = 7.4): 1.1045221
• Log P: 2.2915108
• 摩尔折射率: 75.0194 cm^3
• 极化性: 29.797447 Å^3
• 极化表面积: 28.26 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

• 熔点: 235°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; >97%