5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde

• ChemBase编号: 159545
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1(ccc(cc1C=O)C(CNC(C)(C)C)O)O
• Canonical SMILES: O=Cc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,8,12,14,16-17H,7H2,1-3H3
• InChIKey: RNGYKBNYRUYCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
• IUPAC传统名: 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
• 别名: 5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxybenzaldehyde Hemisulfate; Albuterol Aldehyde Hemisulfate

登记号

• PubChem SID: 162253680
• PubChem CID: 57367253

理论计算性质

• Acid pKa: 8.218954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0712552
• LogD (pH = 7.4): 0.2633383
• Log P: 0.9893285
• 摩尔折射率: 67.639 cm^3
• 极化性: 26.016356 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Pale Yellow Solid
• 熔点: 200-210°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A514495

A related impurity of Albuterol (A514500).

参考文献

• Dol, I., et al.: Talanta, 64, 1233 (2004)
• Bartolincic, A., et al.: J. Pharm. Biomed. Anal., 36, 1003 (2004)