methyl 6-bromo-5-nitropyridine-3-carboxylate - ≥97% , CAS No.1211519-89-9

CAS: 1211519-89-9 Cat. No.: M680417 Molecular Weight: 261.029 EC Number: 970-506-2 PubChem CID: 71607331

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(N=C1)Br)[N+](=O)[O-]
• IUPAC Name: methyl 6-bromo-5-nitropyridine-3-carboxylate
• InChIKey: DBBBELCPCXHASZ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(N=C1)Br)[N+](=O)[O-]
• Alternate CAS: 1211519-89-9
• PubChem CID: 71607331
• Molecular Weight: 261.029

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Nitroaromatic compounds 2-halopyridines Aryl bromides Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - 2-halopyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

• Molecular Weight: 261.029 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.943 Da
• Monoisotopic Mass: 259.943 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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