5-methyl-1,2-oxazole-3-carbohydrazide

• ChemBase编号: 27279
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: c1(noc(c1)C)C(=O)NN
• Canonical SMILES: Cc1cc(no1)C(=O)NN
• InChI: InChI=1S/C5H7N3O2/c1-3-2-4(8-10-3)5(9)7-6/h2H,6H2,1H3,(H,7,9)
• InChIKey: MKVLYUIHTXXSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2-oxazole-3-carbohydrazide
• IUPAC传统名: 5-methyl-1,2-oxazole-3-carbohydrazide
• 别名: 5-Methylisoxazole-3-carbohydrazide; NSC 306459; 5-Methyl-3-isoxazolecarboxylic Acid Hydrazide

登记号

• CAS号: 62438-03-3
• MDL号: MFCD02091279
• PubChem SID: 160990586
• PubChem CID: 328295

理论计算性质

• Acid pKa: 11.938276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5230818
• LogD (pH = 7.4): -0.52264935
• Log P: -0.52263254
• 摩尔折射率: 35.8402 cm^3
• 极化性: 12.482609 Å^3
• 极化表面积: 81.15 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: Dichloromethane; Methanol
• 外观: Off-White Solid

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - M315035

Intermediate in the preparation of GABAA receptor agonists used in antidepressants.

参考文献

• Jones, P., et al.: Bioorg. Med. Chem. Lett., 16, 872 (2006)
• Baraldi, P., et al.: J. Med. Chem., 50, 374 (2006)