Crystal structures of 3-methyl-1,2,4-benzotriazine 1-oxide and 2-oxide

摘要

The compound 3-methyl 1,2,4-benzotriazine 1,4-dioxide (1) belongs to a new class of clinically promising, bioreductively-activated antitumor drugs. Reductive metabolism of these triazine di-N-oxides typically produces mixtures of mono-N-oxide analogues. As part of our efforts toward characterization of the in vitro metabolism of 1, we synthesized the 1-oxide (2) and 2-oxide (3) analogues and characterized these compounds using X-ray crystallography. Compounds 2 and 3 (C8H7N3O) crystallized in the monoclinic space group P2(1)/c. Unit cell parameters for 2: a = 9.0466(7), b = 10.5959(8), c = 7.8981(6) angstrom, beta = 98.4940(10), and z = 4. Unit cell parameters for 3: a = 5.7193(4), b = 9.3774(7), c = 13.8427(11) angstrom, beta = 101.6370(10), and z = 4.