5-(4-Chloro-2-methoxyphenyl)nicotinic acid - ≥95% , CAS No.1261980-32-8

CAS: 1261980-32-8 Cat. No.: C1324951 Peso molecular: 263.68 PubChem CID: 53223916

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)Cl)C2=CC(=CN=C2)C(=O)O
• IUPAC Name: 5-(4-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
• InChIKey: VDALUAWIKNTZFC-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClNO3/c1-18-12-5-10(14)2-3-11(12)8-4-9(13(16)17)7-15-6-8/h2-7H,1H3,(H,16,17)
• Isómeros SMILES: COC1=C(C=CC(=C1)Cl)C2=CC(=CN=C2)C(=O)O
• PubChem CID: 53223916
• Peso molecular: 263.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Ether - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 263.670 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.035 Da
• Monoisotopic Mass: 263.035 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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