3-(1H-imidazol-4-yl)propanehydrazide

• ChemBase编号: 171551
• 分子式: C6H10N4O
• 平均质量: 154.1698
• 单一同位素质量: 154.08546096
• SMILES: c1(c[nH]cn1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCc1c[nH]cn1
• InChI: InChI=1S/C6H10N4O/c7-10-6(11)2-1-5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)(H,10,11)
• InChIKey: DRBFGXBSMGOXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)propanehydrazide
• IUPAC传统名: 3-(1H-imidazol-4-yl)propanehydrazide
• 别名: 1H-Imidazole-4-propanoic Acid Hydrazide; 1H-Imidazole-5-propanoic Acid Hydrazide

登记号

• CAS号: 113872-16-5
• PubChem SID: 164227461
• PubChem CID: 13989090

理论计算性质

• Acid pKa: 12.446031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0908554
• LogD (pH = 7.4): -1.3463138
• Log P: -1.2924095
• 摩尔折射率: 40.8039 cm^3
• 极化性: 15.338498 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I356200

Used for the preparation of coupling reagent for derivatization of Cortisol (H714615).

参考文献

• Robin, P., et al.: J. Clin. Endocrinol. Metab., 46, 277 (1978)
• Sugii, A., et al.: Chem. Pharmaceut. Bull., 35, 5000 (1978)