tert-butyl 3-bromo-8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase编号: 800548
• 分子式: C13H15BrN2O3
• 平均质量: 327.1738
• 单一同位素质量: 326.02660435
• SMILES: c1(cnc2C(=O)CN(Cc2c1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)CN(CC2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(18)16-6-8-4-9(14)5-15-11(8)10(17)7-16/h4-5H,6-7H2,1-3H3
• InChIKey: AUYJQJTZAAKFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-bromo-8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC传统名: tert-butyl 3-bromo-8-oxo-5,7-dihydro-1,6-naphthyridine-6-carboxylate
• 别名: TERT-BUTYL 3-BROMO-8-OXO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

理论计算性质

• Acid pKa: 14.222022
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.01069
• LogD (pH = 7.4): 2.0106947
• Log P: 2.0106947
• 摩尔折射率: 73.2387 cm^3
• 极化性: 28.322565 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%