1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol

• ChemBase编号: 157625
• 分子式: C36H43N3O7
• 平均质量: 629.74252
• 单一同位素质量: 629.31010073
• SMILES: COc1ccccc1OCCNCC(Cn1c2ccccc2c2c1cccc2OCC(CNCCOc1ccccc1OC)O)O
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1n2CC(CNCCOc1ccccc1OC)O)O
• InChI: InChI=1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)24-39-29-11-4-3-10-28(29)36-30(39)12-9-17-35(36)46-25-27(41)23-38-19-21-45-34-16-8-6-14-32(34)43-2/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
• InChIKey: BUCQRVKKTLMWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
• IUPAC传统名: 1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
• 别名: Carvedilol Related Compound A (USP); Carvedilol impurity A (PhEur); 1-{{9-{2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propyl}-9H-carbazol-4-yl}oxy}-3-{[2-(2-methoxyphenoxy)ethyl]amino}-2-propanol

登记号

• CAS号: 1198090-73-1
• MDL号: MFCD20264905
• PubChem SID: 162251762
• PubChem CID: 71312558

理论计算性质

• Acid pKa: 13.926155
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.937138
• LogD (pH = 7.4): 0.89732945
• Log P: 4.1401706
• 摩尔折射率: 176.2367 cm^3
• 极化性: 71.93602 Å^3
• 极化表面积: 115.6 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43-50/53
• 安全公开号: 36/37-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H317-H411
• GHS警示性声明: P273-P280
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥85.0% (HPLC)
• 杂质: ≤15.0% related substances; ≤5.0% solvents; ≤5.0% water
• Empirical Formula (Hill Notation): C36H43N3O7