3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
[CAS# 85623-00-3]

Identification

• Name: 3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• Synonyms: 3-(2-Chloro-ethyl)-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid dimethylamide; 8-(N,N-Dimethyl)mitozolomide
• Molecular Formula: C₉H₁₁ClN₆O₂
• Molecular Weight: 270.68
• CAS Registry Number: 85623-00-3
• SMILES: CN(C)C(=O)C1=C2N=NN(C(=O)N2C=N1)CCCl
• InChI: 1S/C9H11ClN6O2/c1-14(2)8(17)6-7-12-13-16(4-3-10)9(18)15(7)5-11-6/h5H,3-4H2,1-2H3
• InChIKey: OMUDWEBSOQBFST-UHFFFAOYSA-N

Properties

• Density: 1.6±0.1g/cm³ (Cal.)
• Boiling point: 492.3±51.0°C at 760 mmHg (Cal.)
• Flash point: 251.6±30.4°C (Cal.)

References

• (1): P. R. Lowe and C. H. Schwalbe. DCMCIT, an analogue of the antitumour drugs mitozolomide and temozolomide, Acta Cryst. (1994). C50, 1629-1631