Ketanserinol - ≥98% , CAS No.76330-73-9

CAS: 76330-73-9 Cat. No.: K949943 Molecular Weight: 397.400

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(C2=CC=C(C=C2)F)O)CCN3C(=O)C4=CC=CC=C4NC3=O
• IUPAC Name: 3-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
• InChIKey: CSAITASUWRGAOT-UHFFFAOYSA-N
• INCHI: 1S/C22H24FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16,20,27H,9-14H2,(H,24,29)
• Molecular Weight: 397.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Aralkylamines Fluorobenzenes Pyrimidones Aryl fluorides Piperidines Heteroaromatic compounds Vinylogous amides Secondary alcohols Lactams Trialkylamines Ureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Fluorobenzene - Halobenzene - Pyrimidone - Aralkylamine - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Piperidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic alcohol - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 397.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 397.18 Da
• Monoisotopic Mass: 397.18 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 588.000
• 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