5-(3-Chloro-2-fluorophenyl)nicotinamide - ≥95% , CAS No.1125445-55-7

CAS: 1125445-55-7 Cat. No.: C1253489 Molecular Weight: 250.65

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)F)C2=CC(=CN=C2)C(=O)N
• IUPAC Name: 5-(3-chloro-2-fluorophenyl)pyridine-3-carboxamide
• InChIKey: ZXTMBGRFUJIYRN-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClFN2O/c13-10-3-1-2-9(11(10)14)7-4-8(12(15)17)6-16-5-7/h1-6H,(H2,15,17)
• Molecular Weight: 250.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Nicotinamides Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 250.650 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 250.031 Da
• Monoisotopic Mass: 250.031 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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