6-Chloro-N-methyl-5-nitro-4-pyrimidinamine - ≥98% , CAS No.23126-82-1

CAS: 23126-82-1 Cat. No.: C192198 Molecular Weight: 188.57

GRADE & PURITY ≥98%

Synonyms

N4-methyl-6-chloro-5-nitropyrimidin-4-amine | F1371-0157 | 6-Chloro-N-methyl-5-nitro-4-pyrimidinamine | J-518635 | 4-Pyrimidinamine, 6-chloro-N-methyl-5-nitro- | HJCNZFOBWVEBNC-UHFFFAOYSA-N | AM20090244 | MFCD00209251 | AS-18219 | DTXSID20381303 | SCHEMBL

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N4-methyl-6-chloro-5-nitropyrimidin-4-amine | F1371-0157 | 6-Chloro-N-methyl-5-nitro-4-pyrimidinamine | J-518635 | 4-Pyrimidinamine, 6-chloro-N-methyl-5-nitro- | HJCNZFOBWVEBNC-UHFFFAOYSA-N | AM20090244 | MFCD00209251 | AS-18219 | DTXSID20381303 | SCHEMBL

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC1=C(C(=NC=N1)Cl)[N+](=O)[O-]
• IUPAC Name: 6-chloro-N-methyl-5-nitropyrimidin-4-amine
• InChIKey: HJCNZFOBWVEBNC-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN4O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H,7,8,9)
• Isomeric SMILES: CNC1=C(C(=NC=N1)Cl)[N+](=O)[O-]
• Molecular Weight: 188.57
• Reaxy-Rn: 174316
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174316&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Secondary alkylarylamines Halopyrimidines Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyrimidine - Halopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Organic oxoazanium - Azacycle - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Amine - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive，Light sensitive
• Molecular Weight: 188.570 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 188.01 Da
• Monoisotopic Mass: 188.01 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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