4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 806249
• 分子式: C13H19Cl2NO
• 平均质量: 276.20206
• 单一同位素质量: 275.08436959
• SMILES: Cl.C1(CCC(CC1)(c1cc(ccc1)Cl)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c14-11-3-1-2-10(8-11)13(9-15)6-4-12(16)5-7-13;/h1-3,8,12,16H,4-7,9,15H2;1H
• InChIKey: ORCWREAJDDPKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride
• 别名: 4-(AMINOMETHYL)-4-(3-CHLOROPHENYL)CYCLOHEXANOL HYDROCHLORIDE

理论计算性质

• Acid pKa: 15.25892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7656461
• LogD (pH = 7.4): 0.20641623
• Log P: 2.2179554
• 摩尔折射率: 66.6312 cm^3
• 极化性: 26.415638 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%