tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 261041
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C(=O)OC(C)(C)C)c2c(O)cccc2CCC1
• Canonical SMILES: O=C(N1CCCc2c1c(O)ccc2)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-9-5-7-10-6-4-8-11(16)12(10)15/h4,6,8,16H,5,7,9H2,1-3H3
• InChIKey: FIWQQSPYRGHGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 8-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate; TERT-BUTYL 8-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

登记号

• CAS号: 676255-10-0
• MDL号: MFCD08275030
• PubChem SID: 164316951
• PubChem CID: 45791696

理论计算性质

• Acid pKa: 8.4843445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9287179
• LogD (pH = 7.4): 2.895042
• Log P: 2.929165
• 摩尔折射率: 69.3576 cm^3
• 极化性: 26.82539 Å^3
• 极化表面积: 49.77 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: 60 - 62°C
• 疏水性(logP): 2.761

产品相关信息

• 纯度: 95%; 98%