(4aS,10bS)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride

• ChemBase编号: 169704
• 分子式: C12H16ClNO2
• 平均质量: 241.71394
• 单一同位素质量: 241.08695644
• SMILES: C1CN[C@@H]2[C@@H](O1)c1c(CC2)ccc(c1)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)[C@@H]1OCCN[C@H]1CC2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-9-3-1-8-2-4-11-12(10(8)7-9)15-6-5-13-11;/h1,3,7,11-14H,2,4-6H2;1H/t11-,12-;/m0./s1
• InChIKey: ZSTHSLBOCJXONG-FXMYHANSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,10bS)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
• IUPAC传统名: (4aS,10bS)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
• 别名: (4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-Naphth[1,2-b]-1,4-oxazin-9-ol, Hydrochloride; (-)-3,4,4a,5,6,10b-Hexahydro-2H-naphtho[1,2-b][1,4]oxazin-9-ol, Hydrochloride

登记号

• PubChem SID: 162263836
• PubChem CID: 71317111

理论计算性质

• Acid pKa: 9.692484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.026157
• LogD (pH = 7.4): 0.6937978
• Log P: 1.4576133
• 摩尔折射率: 57.6124 cm^3
• 极化性: 22.65615 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Powder
• 熔点: 310-315°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H294070

A dopamine antagonist. A dopaminergic ligand. This compound has been used as a precursor for the PET radiotracer, 11C-(-)-4-Propyl-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazin-9-ol.

参考文献

• Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)
• Wilson, A.A. et al.: J. Med. Chem., 48, 4153 (2005)