5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide

• ChemBase编号: 173864
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: c1(cc(no1)C(=O)N/N=C/c1ccccc1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,16)/b13-8+
• InChIKey: RKVTXLNPABCANZ-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide
• IUPAC传统名: 5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide
• 别名: 5-Methyl-3-isoxazolecarboxylic Acid (Phenylmethylene)hydrazide; 5-Methyl-3-isoxazolecarboxylic Acid Benzylidenehydrazide

登记号

• CAS号: 91397-11-4
• PubChem SID: 164229774
• PubChem CID: 71750408

理论计算性质

• Acid pKa: 10.9785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9130366
• LogD (pH = 7.4): 1.9129896
• Log P: 1.9130918
• 摩尔折射率: 64.4552 cm^3
• 极化性: 23.096308 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M315020

Isocarboxazid intermediate.

参考文献

• Gardner, T., et al.: J. Med. Pharm. Chem., 2, 133 (1960)