6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

• ChemBase编号: 178399
• 分子式: C13H19NO
• 平均质量: 205.29606
• 单一同位素质量: 205.14666423
• SMILES: c1cc(c2c(c1)CC(CC2)NCCC)O
• Canonical SMILES: CCCNC1CCc2c(C1)cccc2O
• InChI: InChI=1S/C13H19NO/c1-2-8-14-11-6-7-12-10(9-11)4-3-5-13(12)15/h3-5,11,14-15H,2,6-9H2,1H3
• InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC传统名: 6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• 别名: 5-Hydroxy-2-(N-propyl)-aminotetralin; rac-5,6,7,8-Tetrahydro-6-(propylamino)-1-naphthalenol

登记号

• CAS号: 78950-82-0
• PubChem SID: 164234309
• PubChem CID: 10375676

理论计算性质

• LogD (pH = 5.5): -0.29276708
• LogD (pH = 7.4): 0.12327414
• Log P: 2.1948438
• 摩尔折射率: 62.8953 cm^3
• 极化性: 24.481915 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.013524
• 质子受体: 2
• 质子供体: 2

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol,
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - T294450

A substituted tetralin used in the production of antiparkinson medications

参考文献

• Chu, B., et al.: J. Pharm. Biomed. Anal., 46, 854 (2008)
• Biswas, S., et al.: J. Med. Chem., 51, 101 (2008)