N-(3-acetyl-4-hydroxyphenyl)butanamide

• ChemBase编号: 141916
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)O
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)
• InChIKey: FGWZEOPEZISTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetyl-4-hydroxyphenyl)butanamide
• IUPAC传统名: N-(3-acetyl-4-hydroxyphenyl)butanamide
• 别名: 5'-丁酰氨基-2'-羟基苯乙酮; 2-乙酰基-4-丁酰胺基苯酚; 2-乙酰基-4-丁酰胺基苯酚; 5'-Butyramido-2'-hydroxyacetophenone; N-(3-Acetyl-4-hydroxyphenyl)butyramide; 3-Acetyl-4-hydroxybutyranilide; 2-Acetyl 4-butyramidophenol; N-(3-Acetyl-4-hydroxyphenyl)butanamide; 2-Acetyl-4-butyramidophenol; 3'-Acetyl-4'-hydroxybutyranilide; N-(3-Acetyl-4-hydroxyphenyl)butanamide; N-(3-Acetyl-4-hydroxyphenyl)butyramide; Acebutolol Impurity C (EP); N-(3-Acetyl-4-hydroxyphenyl)butanamide

登记号

• CAS号: 40188-45-2
• EC号: 254-831-0
• MDL号: MFCD00798556
• PubChem SID: 24882811; 162236149
• PubChem CID: 736331

理论计算性质

• Acid pKa: 9.093974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2600331
• LogD (pH = 7.4): 2.2515082
• Log P: 2.2601428
• 摩尔折射率: 62.5326 cm^3
• 极化性: 23.241552 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120-126 °C(lit.); 124-126°C
• 疏水性(logP): 2.132

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 38
• 安全公开号: 36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: CH3CH2CH2CONHC6H3(OH)COCH3

详细说明

Sigma Aldrich - 636878

包装
5, 25 g in glass bottle

Toronto Research Chemicals - A178975

Acebutolol (A123800) impurity; also a new metabolite of Acebutolol in human urine.

参考文献

• Andresen, B.D., et al.: Drug Metab. Dispos., 7, 360 (1979)