benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine

• ChemBase编号: 157626
• 分子式: C31H32N2O4
• 平均质量: 496.59678
• 单一同位素质量: 496.23620751
• SMILES: COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O
• Canonical SMILES: COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C31H32N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-17,24,32,34H,18-22H2,1H3
• InChIKey: FFZGDNBZNMTOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• IUPAC传统名: benzyl[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• 别名: 1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl](phenylmethyl)amino]-2-propanol; N-Benzyl Carvedilol; N-Benzylcarvedilol; Carvedilol Related Compound C (USP); Carvedilol impurity C (PhEur); (2RS)-1-{Benzyl[2-(2-methoxyphenoxy)ethyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol

登记号

• CAS号: 72955-94-3
• EC号: 432-890-5
• MDL号: MFCD18379193
• Beilstein号: 1559343
• PubChem SID: 162251763
• PubChem CID: 11038364

理论计算性质

• Acid pKa: 14.021995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7427332
• LogD (pH = 7.4): 4.507984
• Log P: 5.5323753
• 摩尔折射率: 145.545 cm^3
• 极化性: 59.38406 Å^3
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 41-43°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 危险公开号: 53
• 安全公开号: 61
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 杂质: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C31H32N2O4

详细说明

Toronto Research Chemicals - B233670

Carvedilol (C184625) impurity. A new degradation product in Carvedilol tablets.

参考文献

• Karle, C., et al.: Cardiovasc. Res., 49, 361 (2001)
• Chen, J., et al.: Acta Cardiol. Sin., 19, 93 (2001)
• Xiang, T., et al.: Pharm. Res., 22, 1205 (2001)