4-Chlorofuro[3,2-c]pyridine-2-carboxylic acid - ≥95% , CAS No.86518-08-3

CAS: 86518-08-3 Cat. No.: C1022089 Molecular Weight: 197.570 EC Number: 834-208-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=C(C2=C1OC(=C2)C(=O)O)Cl
• IUPAC Name: 4-chlorofuro[3,2-c]pyridine-2-carboxylic acid
• InChIKey: HTPCVTPLUIZYBR-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO3/c9-7-4-3-6(8(11)12)13-5(4)1-2-10-7/h1-3H,(H,11,12)
• Molecular Weight: 197.570

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyridines
      • Subclass Furo[3,2-c]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyridines
• Subclass: Furo[3,2-c]pyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Furo[3,2-c]pyridines
• Alternative Parents: Furoic acids 2-halopyridines Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furo[3,2-c]pyridine - Furoic acid - Furoic acid or derivatives - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Furan - Heteroaromatic compound - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furo[3,2-c]pyridines. These are aromatic compounds containing a furopyridine ring system, where the O- and the N-atom are at the 1- and 5- position, respectively.
• 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: 197.570 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.988 Da
• Monoisotopic Mass: 196.988 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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