1-[6-(3-Fluorophenyl)pyridazin-3-yl]piperidine-4-carboxylic acid - ≥95% , CAS No.1119450-52-0

CAS: 1119450-52-0 Cat. No.: F967104 PubChem CID: 25219802

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)C2=NN=C(C=C2)C3=CC(=CC=C3)F
• IUPAC Name: 1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
• InChIKey: VNKFYDVYKILQCT-UHFFFAOYSA-N
• INCHI: 1S/C16H16FN3O2/c17-13-3-1-2-12(10-13)14-4-5-15(19-18-14)20-8-6-11(7-9-20)16(21)22/h1-5,10-11H,6-9H2,(H,21,22)
• Isomeric SMILES: C1CN(CCC1C(=O)O)C2=NN=C(C=C2)C3=CC(=CC=C3)F
• Alternate CAS: 1119450-52-0
• PubChem CID: 25219802

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Piperidinecarboxylic acids Dialkylarylamines Fluorobenzenes Aminopyridazines Imidolactams Aryl fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Piperidinecarboxylic acid - Dialkylarylamine - Aminopyridazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 301.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 301.123 Da
• Monoisotopic Mass: 301.123 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 388.000
• 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