7-((4-Fluorophenyl)(4-methylpiperazin-1-yl)methyl)quinolin-8-ol , CAS No.307540-52-9

CAS: 307540-52-9 Cat. No.: F1265624 Molecular Weight: 351.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(C2=CC=C(C=C2)F)C3=C(C4=C(C=CC=N4)C=C3)O
• IUPAC Name: 7-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]quinolin-8-ol
• InChIKey: MIGHUSJWTOALIP-UHFFFAOYSA-N
• INCHI: 1S/C21H22FN3O/c1-24-11-13-25(14-12-24)20(16-4-7-17(22)8-5-16)18-9-6-15-3-2-10-23-19(15)21(18)26/h2-10,20,26H,11-14H2,1H3
• Molecular Weight: 351.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: N-methylpiperazines Fluorobenzenes Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Fluorobenzene - Halobenzene - Phenol - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Aryl halide - Pyridine - Piperazine - Aryl fluoride - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 351.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 351.175 Da
• Monoisotopic Mass: 351.175 Da
• Topological Polar Surface Area: 39.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1