N-Nitroso Tizanidine

Dear all Nitrosamine Experts,

Can N-Nitroso Tizanidine impurity form if the synthesis route involves sodium nitrate and acidic condition at high temperature?
If possible, What would be its CPCA score and AI limit?

Refer structure:
Chemical name:
1-(3-Nitroso-2-thioxoimidazolidin-1-yl)ethan-1-one

1-(3-Nitroso-2-thioxoimidazolidin-1-yl)ethan-1-one

Smiles input:
N(=O)N1C(N(CC1)C(C)=O)=S

5-chloro-N-(1-nitroso-4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine
Similes input:
ClC1=C(C=2C(=NSN2)C=C1)NC=1N(CCN1)N=O
5-chloro-N-(1-nitroso-4,5-dihydro-1H-imidazol-2-yl)benzoc1,2,5thiadiazol-4-amine

1 Like

Hi Pranav,

You can use the attached Sheet to calculate the CPCA Score:

CPCA classification spreadsheet v4_2 -Nitrosamine Exchange.xlsx (227.8 KB)]

Note: The online https://ndsris-cpca-in-silico-tool.streamlit.app/ module does not work for some molecules to calculate CPCA Score.

Regards,
Dr. Dinkar