3-(2-Chloroethyl)-4-Oxo-3H-Imidazo(5,1-d)-1,2,3,5-Tetrazine-8-Carboxylic Acid
[CAS# 113942-32-8]

Identification

• Name: 3-(2-Chloroethyl)-4-Oxo-3H-Imidazo(5,1-d)-1,2,3,5-Tetrazine-8-Carboxylic Acid
• Synonyms: 3-(2-Chloroethyl)-4-Oxo-Imidazo[5,1-D][1,2,3,5]Tetrazine-8-Carboxylic Acid; 3-(2-Chloroethyl)-4-Oxo-8-Imidazo[5,1-D][1,2,3,5]Tetrazinecarboxylic Acid; 3-(2-Chloroethyl)-4-Keto-Imidazo[5,1-D][1,2,3,5]Tetrazine-8-Carboxylic Acid
• Molecular Formula: C₇H₆ClN₅O₃
• Molecular Weight: 243.61
• CAS Registry Number: 113942-32-8
• SMILES: C1=NC(=C2[N]1C(N(CCCl)N=N2)=O)C(O)=O
• InChI: 1S/C7H6ClN5O3/c8-1-2-13-7(16)12-3-9-4(6(14)15)5(12)10-11-13/h3H,1-2H2,(H,14,15)
• InChIKey: FOGTXLLWVRUBDH-UHFFFAOYSA-N

Properties

• Density: 1.946g/cm³ (Cal.)
• Boiling point: 521.575°C at 760 mmHg (Cal.)
• Flash point: 269.239°C (Cal.)

References

• (1): P. R. Lowe and C. H. Schwalbe. 8-Acid Derivative of the Antitumour Agent Mitozolomide, Acta Cryst. (1995). C51, 937-939