Tipiracil
C9H11ClN4O2
183204-74-2 Copyright (C) 2024 ACS
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.7711    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.1601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1058    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    5.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <cas.rn>
183204-74-2

> <cas.index.name>
2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-

> <molecular.formula>
C9H11ClN4O2

> <molecular.weight>
242.66

> <density.predicted>
1.716±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.187±0.10    Most Acidic Temp: 25 °C

$$$$
