1-(1H-imidazole-1-carbonyl)-1H-imidazole

• ChemBase编号: 163667
• 分子式: C7H6N4O
• 平均质量: 163.14139484
• 单一同位素质量: 163.05751567
• SMILES: n1([13C](=O)n2ccnc2)cncc1
• Canonical SMILES: O=[13C](n1cncc1)n1cncc1
• InChI: InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H/i7+1
• InChIKey: PFKFTWBEEFSNDU-CDYZYAPPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-1-carbonyl)-1H-imidazole
• IUPAC传统名: carbonyldiimidazole
• 别名: di-1H-Imidazol-1-yl-methanone-13C; 1,1'-(Carbonyl-13C)bis-1H-imidazole; 1,1'-Carbonyldiimidazole-13C

登记号

• CAS号: 181517-09-9
• PubChem SID: 162257802
• PubChem CID: 71314513

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95516545
• LogD (pH = 7.4): -0.95410097
• Log P: -0.9540874
• 摩尔折射率: 40.777 cm^3
• 极化性: 15.467636 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C177007

The 13C labelled derivative of 1,1'-Carbonyldiimidazole (C177005), used as a catalyst in the synthesis of peptides.

参考文献

• Pierschbacher, M., et al.: Nature, 309, 30 (1984)