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

CAS: 77199-09-8 Cat. No.: E186540 Formule: C₈H₈BrNO₂ Poids moléculaire: 230.06 Numéro CE: 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

Synonymes

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-

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Protected from light,Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 528761823
• Sourires canoniques: 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
• Isomères SMILES: CCOC(=O)C1=NC=C(C=C1)Br
• Poids moléculaire: 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
    • Classe Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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