tert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 51868
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C(=O)(N1Cc2c(cc(cc2)O)CC1)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
• InChIKey: IVHHZZKGSYGTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: tert-Butyl 6-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate; tert-Butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; tert-butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid tert-Butyl Ester

登记号

• CAS号: 158984-83-9
• MDL号: MFCD08275034
• PubChem SID: 162056631
• PubChem CID: 10060623

理论计算性质

• Acid pKa: 9.414465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5510583
• LogD (pH = 7.4): 2.546955
• Log P: 2.551111
• 摩尔折射率: 69.5916 cm^3
• 极化性: 26.834799 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: 99 - 100 °C; 99-100°C
• 分配系数: 2.659

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; >97%; 95+%; 98%