2-Bromo-5-methoxyisonicotinic acid - ≥95% , CAS No.1256789-55-5

CAS: 1256789-55-5 Cat. No.: B734947 Summenformel: C₇H₆BrNO₃ Molekulargewicht: 232.03 PubChem CID: 71463964

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

COC1=CN=C(C=C1C(=O)O)Br

IUPAC Name

2-bromo-5-methoxypyridine-4-carboxylic acid

InChIKey

FDIGCHSSJWSPEW-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO3/c1-12-5-3-9-6(8)2-4(5)7(10)11/h2-3H,1H3,(H,10,11)

Isomere SMILES

COC1=CN=C(C=C1C(=O)O)Br

PubChem CID

71463964

Molekulargewicht

232.03

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Alkyl aryl ethers 2-halopyridines Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - 2-halopyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 232.030 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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