4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride

• ChemBase编号: 119796
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: c1(c(c(c(cc1)O)C)O)C(c1c(c(c(cc1)O)C)O)CNC.Cl
• Canonical SMILES: CNCC(c1ccc(c(c1O)C)O)c1ccc(c(c1O)C)O.Cl
• InChI: InChI=1S/C17H21NO4.ClH/c1-9-14(19)6-4-11(16(9)21)13(8-18-3)12-5-7-15(20)10(2)17(12)22;/h4-7,13,18-22H,8H2,1-3H3;1H
• InChIKey: WLCKDGLQNAUSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride
• IUPAC传统名: 4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride
• 别名: 4,4'-(2-(methylamino)ethane-1,1-diyl)bis(2-methylbenzene-1,3-diol) hydrochloride

登记号

• PubChem SID: 162108228
• PubChem CID: 45370855

理论计算性质

• Acid pKa: 8.110423
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.07210731
• LogD (pH = 7.4): 1.4428763
• Log P: 1.8549248
• 摩尔折射率: 86.6336 cm^3
• 极化性: 32.842407 Å^3
• 极化表面积: 92.95 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

• 成盐信息: HCl