Ethyl 5-bromopicolinate - ≥97% , CAS No.77199-09-8

CAS: 77199-09-8 Cat. No.: E186540 Summenformel: C₈H₈BrNO₂ Molekulargewicht: 230.06 EG-Nummer: 827-109-3

GRADE & PURITY ≥97%

Synonyms

FS-2846 | 5-BROMO-2-PYRIDINECARBOXYLIC ACID ETHYL ESTER | FT-0647886 | MVJPVDSRSXLJNQ-UHFFFAOYSA-N | J-516997 | MB01029 | MFCD00234415 | 2-PYRIDINECARBOXYLIC ACID, 5-BROMO-, ETHYL ESTER | 5-Bromo-pyridine-2-carboxylic acid ethyl ester | 5-Bromopyridine-2-

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyme

FS-2846 | 5-BROMO-2-PYRIDINECARBOXYLIC ACID ETHYL ESTER | FT-0647886 | MVJPVDSRSXLJNQ-UHFFFAOYSA-N | J-516997 | MB01029 | MFCD00234415 | 2-PYRIDINECARBOXYLIC ACID, 5-BROMO-, ETHYL ESTER | 5-Bromo-pyridine-2-carboxylic acid ethyl ester | 5-Bromopyridine-2-

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528761823
• Kanonisches Lächeln: CCOC(=O)C1=NC=C(C=C1)Br
• IUPAC Name: ethyl 5-bromopyridine-2-carboxylate
• InChIKey: MVJPVDSRSXLJNQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=NC=C(C=C1)Br
• Molekulargewicht: 230.06
• Reaxy-Rn: 6388591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6388591&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aryl bromides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aryl bromide - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 230.060 g/mol
• XLogP3: 1.600
• 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