N-(4-hydroxy-2,6-dimethylphenyl)acetamide

• ChemBase编号: 170479
• 分子式: C10H13NO2
• 平均质量: 179.21572
• 单一同位素质量: 179.09462866
• SMILES: c1(cc(cc(c1NC(=O)C)C)O)C
• Canonical SMILES: CC(=O)Nc1c(C)cc(cc1C)O
• InChI: InChI=1S/C10H13NO2/c1-6-4-9(13)5-7(2)10(6)11-8(3)12/h4-5,13H,1-3H3,(H,11,12)
• InChIKey: IZHSFKZROSCMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-2,6-dimethylphenyl)acetamide
• IUPAC传统名: 2,6-dime-4-hydroxyacetanilide
• 别名: N-(4-Hydroxy-2,6-dimethylphenyl)acetamide; 4'-Hydroxy-2',6'-acetoxylidide; 2,6-Dimethylparacetamol; 2,6-Dimethylacetaminophen; NSC 38035; 4-Hydroxy-2,6-dimethylacetanilide

登记号

• CAS号: 6337-56-0
• PubChem SID: 164226389
• PubChem CID: 80641

理论计算性质

• Acid pKa: 9.703896
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9342066
• LogD (pH = 7.4): 1.9320939
• Log P: 1.9342337
• 摩尔折射率: 52.9843 cm^3
• 极化性: 19.341494 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 183-185°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H941440

Intermediate in the production of Xylazine metabolites.

参考文献

• Birge, R., et al.: Biochem. Pharmacol., 38, 4429 (1989)
• Richard, A., et al.: Chem. Res. Toxicol., 4, 151 (1989)
• Bruno, M., et al.: Toxicol. App. Pharmacol., 112, 282 (1989)