Ethyl 2-bromonicotinate - ≥95% , CAS No.53087-78-8

CAS: 53087-78-8 Cat. No.: E193777 Molecular Weight: 230.06 EC Number: 689-924-9

GRADE & PURITY ≥95%

Synonyms

ethyl 2-bromonicotinate|53087-78-8|ethyl 2-bromopyridine-3-carboxylate|2-Bromonicotinic acid ethyl ester|2-bromonicotinic ethyl ester|ethyl2-bromonicotinate|2-BROMO-NICOTINIC ACID ETHYL ESTER|ETHYL 2-BROMO-3-PYRIDINECARBOXYLATE|SCHEMBL5401801|DTXSID203628

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 2-bromonicotinate | 53087-78-8 | ethyl 2-bromopyridine-3-carboxylate | 2-Bromonicotinic acid ethyl ester | 2-bromonicotinic ethyl ester | ethyl2-bromonicotinate | 2-BROMO-NICOTINIC ACID ETHYL ESTER | ETHYL 2-BROMO-3-PYRIDINECARBOXYLATE | SCHEMBL5401801 | DTXSID203628

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191824
• Canonical Smiles: CCOC(=O)C1=C(N=CC=C1)Br
• IUPAC Name: ethyl 2-bromopyridine-3-carboxylate
• InChIKey: QOFKYVXBHUEWBX-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N=CC=C1)Br
• Molecular Weight: 230.06
• Reaxy-Rn: 387914
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387914&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: 2-halopyridines Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters 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 - 2-halopyridine - Aryl bromide - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen 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: 230.060 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.974 Da
• Monoisotopic Mass: 228.974 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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