Pitolisant oxalate - ≥98% , CAS No.362665-57-4

CAS: 362665-57-4 Cat. No.: P998469 Molecular Weight: 385.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl.C(=O)(C(=O)O)O
• IUPAC Name: 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine;oxalic acid
• InChIKey: OZTKSXOIWBLDBB-UHFFFAOYSA-N
• INCHI: 1S/C17H26ClNO.C2H2O4/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19;3-1(4)2(5)6/h7-10H,1-6,11-15H2;(H,3,4)(H,5,6)
• Molecular Weight: 385.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Piperidines Dicarboxylic acids and derivatives Aryl chlorides Trialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Piperidine - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 385.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 385.166 Da
• Monoisotopic Mass: 385.166 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 307.000
• 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: 2

XLogP3