tert-butyl 4-(5-bromo-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 40611
• 分子式: C18H21BrN2O2
• 平均质量: 377.27554
• 单一同位素质量: 376.07863992
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)C1=CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
• InChIKey: HVSRIJCRJQQFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-bromo-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: tert-Butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate; 4-(5-Bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine, N-BOC protected; tert-Butyl 4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate

登记号

• CAS号: 886361-90-6
• MDL号: MFCD08276937
• PubChem SID: 162045374
• PubChem CID: 18526024

理论计算性质

• Acid pKa: 16.143023
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.1180797
• LogD (pH = 7.4): 4.1180797
• Log P: 4.1180797
• 摩尔折射率: 95.8794 cm^3
• 极化性: 37.631207 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: >95%