Flezelastine monohydrochloride , CAS No.110406-33-2

CAS: 110406-33-2 Cat. No.: F1310867 PubChem CID: 60431

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F.Cl
• IUPAC Name: 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one;hydrochloride
• InChIKey: KBNISKYDAJMVNI-UHFFFAOYSA-N
• INCHI: 1S/C29H30FN3O.ClH/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22;/h1-5,7-8,10-15,25H,6,9,16-21H2;1H
• Isomeric SMILES: C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F.Cl
• Alternate CAS: 110406-33-2,135381-77-0 (Parent)
• PubChem CID: 60431

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Phenethylamines Aralkylamines Pyridazinones Azepanes Fluorobenzenes Aryl fluorides Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Hydrochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Phenethylamine - Azepane - Fluorobenzene - Halobenzene - Pyridazinone - Aralkylamine - Monocyclic benzene moiety - Aryl fluoride - Pyridazine - Aryl halide - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Amine - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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: 492.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 491.214 Da
• Monoisotopic Mass: 491.214 Da
• Topological Polar Surface Area: 35.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 697.000
• 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: 2

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