4-(aminomethyl)-4-(3,4-dichlorophenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 806250
• 分子式: C13H18Cl3NO
• 平均质量: 310.64712
• 单一同位素质量: 309.04539724
• SMILES: Cl.C1(CCC(CC1)(c1cc(c(cc1)Cl)Cl)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13;/h1-2,7,10,17H,3-6,8,16H2;1H
• InChIKey: CMSVCYNXJPGOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-4-(3,4-dichlorophenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(aminomethyl)-4-(3,4-dichlorophenyl)cyclohexan-1-ol hydrochloride
• 别名: 4-(AMINOMETHYL)-4-(3,4-DICHLOROPHENYL)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): -0.16121693
• LogD (pH = 7.4): 0.81365085
• Log P: 2.822
• 摩尔折射率: 71.436 cm^3
• 极化性: 28.326935 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%