Temozolomide acid
C6H5N5O3
113942-30-6 Copyright (C) 2023 ACS
 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2708    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <cas.rn>
113942-30-6

> <cas.index.name>
Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo-

> <molecular.formula>
C6H5N5O3

> <molecular.weight>
195.14

> <melting.point.experimental>
177 °C (decomp)

> <boiling.point.predicted>
487.7±37.0 °C    Press: 760 Torr

> <density.predicted>
1.97±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.88±0.20    Most Acidic Temp: 25 °C

$$$$
