Methyl 5-bromopyridine-3-carboxylate - ≥98% , CAS No.29681-44-5

CAS: 29681-44-5 Cat. No.: M138623 Molecular Weight: 216.03 Beilstein Registry Number: 22(5)2,181 EC Number: 627-974-5

GRADE & PURITY ≥98%

Synonyms

3-bromo-5-pyridinecarboxylic acid methyl ester | RB1030 | HMS1445C20 | AC-7244 | M2008 | methyl-5-bromo-pyridine-3-carboxylate | DTXSID70351394 | methyl-5-bromonicotinate | Methyl 5-bromopyridine-3-carboxylate | METHYL 3-BROMO-5-PYRIDINECARBOXYLATE | Meth

Storage

Room temperature

Shipped In

Normal

Overview

A substrate used in a microwave-assisted, palladium-catalyzed arylation of acetone as its TMS enol ether.

Specifications

Synonyms

3-bromo-5-pyridinecarboxylic acid methyl ester | RB1030 | HMS1445C20 | AC-7244 | M2008 | methyl-5-bromo-pyridine-3-carboxylate | DTXSID70351394 | methyl-5-bromonicotinate | Methyl 5-bromopyridine-3-carboxylate | METHYL 3-BROMO-5-PYRIDINECARBOXYLATE | Meth

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191181
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191181
• Canonical Smiles: COC(=O)C1=CC(=CN=C1)Br
• IUPAC Name: methyl 5-bromopyridine-3-carboxylate
• InChIKey: AAJZXPWBILCHAW-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CN=C1)Br
• WGK Germany: 3
• Molecular Weight: 216.03
• Beilstein: 22(5)2,181
• Reaxy-Rn: 128591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128591&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: Aryl bromides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aryl bromide - Aryl halide - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

• Solubility: Slightly soluble in water.
• Melt Point(°C): 99 °C
• Molecular Weight: 216.030 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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