2-{3-[bis(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenol

• ChemBase编号: 170912
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: c1cc(cc(c1O)C(CCN(C(C)C)C(C)C)c1ccccc1)CO
• Canonical SMILES: OCc1ccc(c(c1)C(c1ccccc1)CCN(C(C)C)C(C)C)O
• InChI: InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3
• InChIKey: DUXZAXCGJSBGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[bis(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenol
• IUPAC传统名: 2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol
• 别名: 3-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol; rac 5-Hydroxymethyl Tolterodine, 90% by HPLC

登记号

• CAS号: 200801-70-3
• PubChem SID: 164226822
• PubChem CID: 9927971

理论计算性质

• Acid pKa: 9.5834055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0560644
• LogD (pH = 7.4): 1.572271
• Log P: 3.42528
• 摩尔折射率: 105.7319 cm^3
• 极化性: 41.04398 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off White to Pale Yellow Solid
• 熔点: 44-46°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H948365

A metabolite of Tolterodine (T535800), a muscarinic receptor antagonist used in the treatment of urinary incontinence. Also, a degradation product of Fesoterodine (F321300) formed under stress conditions in tablet dosage forms.

参考文献

• Palmer, L., et al.: J. Pharm. Biomed. Anal., 16, 155 (1997)
• Hills, C., et al.: Drugs, 55, 813 (1997)
• Wefer, J., et al.: World J. Urol., 19, 312 (1997)