8-azabicyclo[3.2.1]octan-3-one hydrochloride

• ChemBase编号: 89217
• 分子式: C7H12ClNO
• 平均质量: 161.62928
• 单一同位素质量: 161.06074169
• SMILES: N1C2CC(=O)CC1CC2.Cl
• Canonical SMILES: O=C1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H
• InChIKey: MZQWQFWRSDNBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC传统名: 8-azabicyclo[3.2.1]octan-3-one hydrochloride
• 别名: 8-Azabicyclo[3,2,1]octan-3-one Hydrochloride; Nortropanone Hydrochloride; 3-Nortropanone Hydrochloride; Desmethyltropinone Hydrochloride; Nortropinone Hydrochloride; Nortropinone hydrochloride; 8-Aza-3-oxobicyclo[3.2.1]octane hydrochloride; 8-Azabicyclo[3.2.1]octan-3-one hydrochloride

登记号

• CAS号: 25602-68-0
• MDL号: MFCD03613582
• PubChem SID: 162076100
• PubChem CID: 13091218

理论计算性质

• Acid pKa: 18.096632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9155667
• LogD (pH = 7.4): -2.4433835
• Log P: 0.31541646
• 摩尔折射率: 34.0502 cm^3
• 极化性: 13.764601 Å^3
• 极化表面积: 29.1 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: Chloroform; Dichloromethane; Methanol
• 外观: White to Off-White Solid
• 熔点: >180°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Toxic/Keep Cold

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - N845750

A metabolite of Tropinone.

参考文献

• Uchimaru, F., et al.: Chem. Pharm. Bull., 9, 304 (1961)
• Chappell, G.S., et al.: J. Pharmaceut. Sci., 62, 414 (1961)