Methyl 5-bromo-6-hydroxynicotinate - ≥97% , CAS No.381247-99-0

CAS: 381247-99-0 Cat. No.: M184162 Peso molecular: 232

GRADE & PURITY ≥97%

Synonyms

SB36948 | 5-Bromo-6-hydroxy-3-pyridinecarboxylic acid methyl ester | 3-Pyridinecarboxylic acid, 5-bromo-1,6-dihydro-6-oxo-, methyl ester | BL005619 | methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate | MFCD08235247 | SY064895 | FT-0682798 | A6469 | D

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB36948 | 5-Bromo-6-hydroxy-3-pyridinecarboxylic acid methyl ester | 3-Pyridinecarboxylic acid, 5-bromo-1, 6-dihydro-6-oxo-, methyl ester | BL005619 | methyl 5-bromo-6-oxo-1, 6-dihydropyridine-3-carboxylate | MFCD08235247 | SY064895 | FT-0682798 | A6469 | D

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488193390
• Sonrisas canónicas: COC(=O)C1=CNC(=O)C(=C1)Br
• IUPAC Name: methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
• InChIKey: KKMVACLRBBJYIJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• Isómeros SMILES: COC(=O)C1=CNC(=O)C(=C1)Br
• Peso molecular: 232
• Reaxy-Rn: 8900969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8900969&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 Methyl esters Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives 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 - Methyl ester - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen 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): 225-227°C
• Peso molecular: 232.030 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 293.000
• 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