{2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol

• ChemBase编号: 165499
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: c1cc(c(c(c1)N)CO)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCc1cccc(c1CO)N)CCC
• InChI: InChI=1S/C15H26N2O/c1-3-9-17(10-4-2)11-8-13-6-5-7-15(16)14(13)12-18/h5-7,18H,3-4,8-12,16H2,1-2H3
• InChIKey: ABJQCOIVVOLEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol
• IUPAC传统名: {2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol
• 别名: 2-Amino-6-(2-dipropylaminoethyl)phenyl)methanol; Decarbonyl Ropinirole

登记号

• PubChem SID: 162259632
• PubChem CID: 71315234

理论计算性质

• Acid pKa: 14.985636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1193502
• LogD (pH = 7.4): -0.45775965
• Log P: 2.3656888
• 摩尔折射率: 79.4172 cm^3
• 极化性: 30.1254 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D213500

Ropinirole (R641000) impurity. A degradation product of Ropinirole formed due to the reactivity of an active methylene group in the drug.

参考文献

• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2002)