methyl 5-bromo-2-hydroxypyridine-3-carboxylate - ≥97% , CAS No.120034-05-1

CAS: 120034-05-1 Cat. No.: M172502 Molecular Weight: 232.033 EC Number: 810-101-9

GRADE & PURITY ≥97%

Synonyms

methyl 5-bromo-2-hydroxypyridine-3-carboxylate | EN300-94997 | Methyl 5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylate | methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate | PS-5737 | J-522455 | CL0329 | Methyl 5-bromo-2-hydroxynicotinate | AKOS015891719 | 10W

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

methyl 5-bromo-2-hydroxypyridine-3-carboxylate | EN300-94997 | Methyl 5-bromo-2-oxo-1, 2-dihydro-3-pyridinecarboxylate | methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate | PS-5737 | J-522455 | CL0329 | Methyl 5-bromo-2-hydroxynicotinate | AKOS015891719 | 10W

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

• Pubchem Sid: 504761740
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761740
• Canonical Smiles: COC(=O)C1=CC(=CNC1=O)Br
• IUPAC Name: methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
• InChIKey: TXZVFXMZHYRSDN-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• Isomeric SMILES: COC(=O)C1=CC(=CNC1=O)Br
• Molecular Weight: 232.033
• Reaxy-Rn: 4403171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4403171&ln=

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: 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
• 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: 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