4-{2-[6,7-bis(methoxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}aniline

• ChemBase编号: 167607
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: COCc1cc2CCN(CCc3ccc(N)cc3)Cc2cc1COC
• Canonical SMILES: COCc1cc2CN(CCc2cc1COC)CCc1ccc(cc1)N
• InChI: InChI=1S/C21H28N2O2/c1-24-14-19-11-17-8-10-23(13-18(17)12-20(19)15-25-2)9-7-16-3-5-21(22)6-4-16/h3-6,11-12H,7-10,13-15,22H2,1-2H3
• InChIKey: LZYPDBBTJYEKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[6,7-bis(methoxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}aniline
• IUPAC传统名: 4-{2-[6,7-bis(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl}aniline
• 别名: [4-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]amine; 4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]benzenamine

登记号

• CAS号: 82925-02-8
• PubChem SID: 162261740
• PubChem CID: 71316165

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016387774
• LogD (pH = 7.4): 1.8277913
• Log P: 2.890293
• 摩尔折射率: 105.1125 cm^3
• 极化性: 39.662518 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D449070

Intermediate for the preparation of Elacridar.