N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 73511
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1(c2ccccc2)c(=O)c(c(n1C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
• InChIKey: OIAGWXKSCXPNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• 别名: 4-乙酰氨基安替比林; 4-Acetamido-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Acetamidophenazone; 4-Acetamidoantipyrine 98%; 4-ACETAMINOANTIPYRINE; 4-Acetamidoantipyrine; N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide; 4-(N-Acetylamino)antipyrine; 4-Acetylaminophenazone; Acetylaminoantipyrine; N-Acetyl-4-aminoantipyrine; N-Acetyl-4-aminophenazone; N-Antipyrinylacetamide; NSC 331807; 4-Acetamido Antipyrine

登记号

• CAS号: 83-15-8
• EC号: 201-457-0
• MDL号: MFCD00003141
• PubChem SID: 24890565; 162038430
• PubChem CID: 65743

理论计算性质

• Acid pKa: 12.5191555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15381297
• LogD (pH = 7.4): 0.15381026
• Log P: 0.15381318
• 摩尔折射率: 69.4855 cm^3
• 极化性: 25.7951 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 193-195°C; 200-203 °C(lit.); 200-203°C; 200-203°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H15N3O2

详细说明

MP Biomedicals - 05213434

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A141500

A metabolite of Metamizol. Metabolism of Metamizol in early stages of the incubated hen's egg.

参考文献

• Brunstrom, B., et al.: Arch. Toxicol., 57, 69 (1985)
• Lorr, N., et al.: Biochem. Pharmacol., 36, 3059 (1985)
• Niwa, T., et al.: Xenobiotica, 29, 187 (1985)
• Niwa, T., et al.: Biol. Pharm. Bull., 23, 498 (1985)