5-Bromo-2-hydroxynicotinic Acid - ≥98% , CAS No.104612-36-4

CAS: 104612-36-4 Cat. No.: B119936 Fórmula: C₆H₄BrNO₃ Peso molecular: 218.01

GRADE & PURITY ≥98%

Synonyms

5- Bromo-2-hydroxy-nicotinic acid | SCHEMBL429271 | MFCD07363801 | 5-bromo-2-hydroxy-3-pyridinecarboxylicacid | 5F-357S | 5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid | A1922 | FT-0642571 | STK627252 | GYXOTADLHQJPIP-UHFFFAOYSA-N | PB32486 | B3729

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5- Bromo-2-hydroxy-nicotinic acid | SCHEMBL429271 | MFCD07363801 | 5-bromo-2-hydroxy-3-pyridinecarboxylicacid | 5F-357S | 5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid | A1922 | FT-0642571 | STK627252 | GYXOTADLHQJPIP-UHFFFAOYSA-N | PB32486 | B3729

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488193379

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193379

Sonrisas canónicas

C1=C(C(=O)NC=C1Br)C(=O)O

IUPAC Name

5-bromo-2-oxo-1H-pyridine-3-carboxylic acid

InChIKey

GYXOTADLHQJPIP-UHFFFAOYSA-N

INCHI

1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)

Isómeros SMILES

C1=C(C(=O)NC=C1Br)C(=O)O

Peso molecular

218.01

Reaxy-Rn

26955757

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26955757&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Pyridinones Aryl bromides Vinylogous amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Pyridinone - Aryl bromide - Aryl halide - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 245°C
• Peso molecular: 218.000 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 216.937 Da
• Monoisotopic Mass: 216.937 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 280.000
• 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