2-[(adamantan-1-ylmethyl)amino]ethan-1-ol hydrochloride

• ChemBase编号: 143754
• 分子式: C13H24ClNO
• 平均质量: 245.78876
• 单一同位素质量: 245.15464207
• SMILES: C1C2CC3CC1CC(C2)(C3)CNCCO.Cl
• Canonical SMILES: OCCNCC12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C13H23NO.ClH/c15-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;/h10-12,14-15H,1-9H2;1H
• InChIKey: CVXQEKSOBOLQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)amino]ethan-1-ol hydrochloride
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)amino]ethanol hydrochloride
• 别名: 2-[(1-Adamantylmethyl)amino]ethanol hydrochloride

登记号

• MDL号: MFCD04406072
• PubChem SID: 162237971
• PubChem CID: 12721617

理论计算性质

• Acid pKa: 15.602225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6806141
• LogD (pH = 7.4): -1.0507824
• Log P: 1.5429091
• 摩尔折射率: 61.1702 cm^3
• 极化性: 24.635843 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H24ClNO

详细说明

Sigma Aldrich - CBR00778

Other Notes
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