[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine

• ChemBase编号: 163841
• 分子式: C40H42N4O6
• 平均质量: 674.78468
• 单一同位素质量: 674.31043508
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(cccc1)OCCNCC(O)COc1c2c(ccc1)[nH]c1c2cccc1)O
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)CNCCOc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C40H42N4O6/c45-27(25-49-37-17-7-13-33-39(37)29-9-1-3-11-31(29)43-33)23-41-19-21-47-35-15-5-6-16-36(35)48-22-20-42-24-28(46)26-50-38-18-8-14-34-40(38)30-10-2-4-12-32(30)44-34/h1-18,27-28,41-46H,19-26H2
• InChIKey: ROANAWWLGXNTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine
• IUPAC传统名: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]({2-[2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl})amine
• 别名: 3,3-{2,2-[1,2-Phenylenebis(oxy)]bis(ethane-2,1-diyl)}bis(azanediyl)bis(1-(9H-carbazol-4-yloxy)propan-2-ol); Carvedilol Bisalkylpyrocatechol Impurity

登记号

• PubChem SID: 162257976
• PubChem CID: 71314574

理论计算性质

• Acid pKa: 13.729405
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -0.6891512
• LogD (pH = 7.4): 2.4825273
• Log P: 5.1918054
• 摩尔折射率: 192.291 cm^3
• 极化性: 80.46907 Å^3
• 极化表面积: 133.02 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 97-104°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C184655

A new known impurity of Carvedilol (C184625), published in Carvedilol USP monograph.