3-amino-5,7-dimethyladamantan-1-ol hydrochloride

• ChemBase编号: 160166
• 分子式: C12H22ClNO
• 平均质量: 231.76218
• 单一同位素质量: 231.13899201
• SMILES: C12(CC3(CC(C1)(CC(C2)(C3)C)N)O)C.Cl
• Canonical SMILES: CC12CC3(C)CC(C1)(N)CC(C2)(C3)O.Cl
• InChI: InChI=1S/C12H21NO.ClH/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10;/h14H,3-8,13H2,1-2H3;1H
• InChIKey: VSLXJPGBEIWMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5,7-dimethyladamantan-1-ol hydrochloride
• IUPAC传统名: 3-amino-5,7-dimethyladamantan-1-ol hydrochloride
• 别名: 3-Amino-5,7-dimethyltricyclo[3.3.1.13,7]decan-1-ol Hydrochloride; 1-Amino-3,5-dimethyl-7-hydroxyadamantane Hydrochloride; 1-Amino-7-hydroxy-3,5-dimethyl Adamantane HydrochlorideDiscontinued See: H944700; 1-Amino-7-hydroxy-3,5-dimethyladamantane; 7-Hydroxy Memantine Hydrochloride

登记号

• CAS号: 356572-08-2
• PubChem SID: 162254301
• PubChem CID: 22994596

理论计算性质

• Acid pKa: 14.688498
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.348038
• LogD (pH = 7.4): -1.9940413
• Log P: 0.67804056
• 摩尔折射率: 56.1243 cm^3
• 极化性: 22.79212 Å^3
• 极化表面积: 46.25 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: DMSO; Methanol
• 外观: White Solid
• 熔点: >300°C; 304-306°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H944700

A metabolite of Memantine (M218000), used for the treatment of neurological disorders.

Toronto Research Chemicals - A611120

1-Amino-7-hydroxy-3,5-dimethyl Adamantane is a metabolite of Aminoadamantane excreted in urine.

参考文献

• Eiichi, K., et al.: Chem. Pharm. Bull., 33, 4680 (1985)
• Wesemann, W., et al.: Arzneim.-Forsch., 27, 1471 (1977)