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

• ChemBase ID: 163667
• Molecular Formular: C7H6N4O
• Molecular Mass: 163.14139484
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-1-carbonyl)-1H-imidazole
• IUPAC Traditional name: carbonyldiimidazole
• Synonyms: di-1H-Imidazol-1-yl-methanone-13C; 1,1'-(Carbonyl-13C)bis-1H-imidazole; 1,1'-Carbonyldiimidazole-13C

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95516545
• LogD (pH = 7.4): -0.95410097
• Log P: -0.9540874
• Molar Refractivity: 40.777 cm^3
• Polarizability: 15.467636 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177007

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

REFERENCES

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