Pipoxizine , CAS No.55837-21-3

CAS: 55837-21-3 Cat. No.: P1010912 Molecular Weight: 381.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=C(C2=CC=CC=C2)C3=CC=CC=C3)CCOCCOCCO
• IUPAC Name: 2-[2-[2-(4-benzhydrylidenepiperidin-1-yl)ethoxy]ethoxy]ethanol
• InChIKey: SCMPXORBOTWFTI-UHFFFAOYSA-N
• INCHI: 1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2
• Molecular Weight: 381.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Piperidines Trialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Piperidine - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Organoheterocyclic compound - Azacycle - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 381.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 381.23 Da
• Monoisotopic Mass: 381.23 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 423.000
• 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