2-Amino-5-bromo-3-nitropyridine - ≥97% , CAS No.6945-68-2

CAS: 6945-68-2 Cat. No.: A151578 Molecular Weight: 218.01 Beilstein Registry Number: 22(1)631 EC Number: 614-971-9

GRADE & PURITY ≥97%

Synonyms

STR06048 | 2-Amino-5-bromo-3-nitropyridine, 97% | SCHEMBL39057 | 2-Amino-5-bromo-3-nitropyridine; | Bis(4-(dimethylamino)phenyl)methane | 2-Pyridinamine, 5-bromo-3-nitro- | BCP22203 | SR-01000516093-1 | Z56756370 | AE-848/01509005 | EN300-16708 | A9189 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STR06048 | 2-Amino-5-bromo-3-nitropyridine, 97% | SCHEMBL39057 | 2-Amino-5-bromo-3-nitropyridine; | Bis(4-(dimethylamino)phenyl)methane | 2-Pyridinamine, 5-bromo-3-nitro- | BCP22203 | SR-01000516093-1 | Z56756370 | AE-848/01509005 | EN300-16708 | A9189 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188019
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188019
• Canonical Smiles: C1=C(C=NC(=C1[N+](=O)[O-])N)Br
• IUPAC Name: 5-bromo-3-nitropyridin-2-amine
• InChIKey: QOOCOFOGYRQPPN-UHFFFAOYSA-N
• INCHI: 1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
• Isomeric SMILES: C1=C(C=NC(=C1[N+](=O)[O-])N)Br
• WGK Germany: 3
• Molecular Weight: 218.01
• Beilstein: 22(1)631
• Reaxy-Rn: 383851
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383851&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: Aminopyridines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyridine - Aryl bromide - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Amine - Organic zwitterion - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

• Melt Point(°C): 209 °C
• Molecular Weight: 218.010 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 216.949 Da
• Monoisotopic Mass: 216.949 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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