{2-hydroxy-3-[(7-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine

• ChemBase编号: 173152
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: c1c(ccc2c1c(ccc2)OCC(CNC(C)C)O)OC
• Canonical SMILES: COc1ccc2c(c1)c(OCC(CNC(C)C)O)ccc2
• InChI: InChI=1S/C17H23NO3/c1-12(2)18-10-14(19)11-21-17-6-4-5-13-7-8-15(20-3)9-16(13)17/h4-9,12,14,18-19H,10-11H2,1-3H3
• InChIKey: SHLYYDPCAGPWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-hydroxy-3-[(7-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine
• IUPAC传统名: {2-hydroxy-3-[(7-methoxynaphthalen-1-yl)oxy]propyl}(isopropyl)amine
• 别名: 1-[(7-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol; (+/-)-1-[(7-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol; rac 7-Methoxy Propranolol

登记号

• CAS号: 76275-53-1
• PubChem SID: 164229062
• PubChem CID: 12672897

理论计算性质

• Acid pKa: 14.08793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7672071
• LogD (pH = 7.4): 0.20078613
• Log P: 2.4260247
• 摩尔折射率: 83.2889 cm^3
• 极化性: 34.247204 Å^3
• 极化表面积: 50.72 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 74-76°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M267100

Intermediate for the preparation of rac 7-Hydroxy Propranolol.