methyl 5-fluoropyridine-3-carboxylate - ≥97% , CAS No.455-70-9

CAS: 455-70-9 Cat. No.: M176526 Peso molecular: 155.128 Número EC: 692-234-0

GRADE & PURITY ≥97%

Synonyms

Nicotinic acid, 5-fluoro-, methyl ester | 3-Pyridinecarboxylic acid, 5-fluoro-, methyl ester | BBL101816 | DTXSID40196537 | Methyl 5-fluoro-3-pyridinecarboxylate | BRN 0128573 | J-522482 | PB12769 | AS-5625 | methyl 5-fluoropyridine-3-carboxylate | 5-Fluo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Nicotinic acid, 5-fluoro-, methyl ester | 3-Pyridinecarboxylic acid, 5-fluoro-, methyl ester | BBL101816 | DTXSID40196537 | Methyl 5-fluoro-3-pyridinecarboxylate | BRN 0128573 | J-522482 | PB12769 | AS-5625 | methyl 5-fluoropyridine-3-carboxylate | 5-Fluo

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488187638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187638
• Sonrisas canónicas: COC(=O)C1=CC(=CN=C1)F
• IUPAC Name: methyl 5-fluoropyridine-3-carboxylate
• InChIKey: PGCFLXMMCWKPDU-UHFFFAOYSA-N
• INCHI: 1S/C7H6FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=CN=C1)F
• Peso molecular: 155.128
• Reaxy-Rn: 128573
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128573&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aryl fluorides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aryl fluoride - 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 - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 155.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 155.038 Da
• Monoisotopic Mass: 155.038 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