≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C,Argon charged,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
N-Nitroso simazine is a N-nitroso compound of the triazine pesticides Simazine (sc-250985). N-Nitroso simazine is an inhibitor of cytochrome P450 enzymes, which are involved in the metabolism of drugs and other compounds. The mechanism of action of N-Nitroso simazine is not fully understood, but it is thought to interact with the heme group of the enzyme, blocking its activity. This inhibition of the enzyme activity leads to a decrease in the metabolism of drugs and other compounds.
| Canonical Smiles | CCNC1=NC(=NC(=N1)Cl)N(CC)N=O |
|---|---|
| IUPAC Name | N-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-N-ethylnitrous amide |
| InChIKey | OKVLOVNSJIXWJD-UHFFFAOYSA-N |
| INCHI | 1S/C7H11ClN6O/c1-3-9-6-10-5(8)11-7(12-6)14(4-2)13-15/h3-4H2,1-2H3,(H,9,10,11,12) |
| Isomeric SMILES | CCNC1=NC(=NC(=N1)Cl)N(CC)N=O |
| UN Number | 3077 |
| Packing Group | III |
| Molecular Weight | 230.65 |
| Reaxy-Rn | 5955820 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5955820&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Triazines |
| Subclass | Aminotriazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-aliphatic s-triazines |
| Alternative Parents | Secondary alkylarylamines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Organic N-nitroso compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chloro-s-triazine - Halo-s-triazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C2519532 | Certificate of Analysis | Mar 06, 2025 | N338888 |
| C2519534 | Certificate of Analysis | Mar 06, 2025 | N338888 |
| C2519537 | Certificate of Analysis | Mar 06, 2025 | N338888 |
| C2519594 | Certificate of Analysis | Mar 06, 2025 | N338888 |
| Sensitivity | Light sensitive |
|---|---|
| Molecular Weight | 230.650 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 230.068 Da |
| Monoisotopic Mass | 230.068 Da |
| Topological Polar Surface Area | 83.400 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 206.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
