Aligeron - ≥98% , CAS No.70713-45-0

CAS: 70713-45-0 Cat. No.: A1040939 PubChem CID: 166145

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 1-benzhydryl-4-prop-2-enylpiperazine
• InChIKey: QWGCFVBATALVAQ-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2/c1-2-13-21-14-16-22(17-15-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,20H,1,13-17H2
• Isomeric SMILES: C=CCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
• Alternate CAS: 70713-45-0,41332-10-9 (di-hydrochloride)
• PubChem CID: 166145
• MeSH Entry Terms: 1-benzhydryl-4-allylpiperazine dihydrochloride;Aligeron;AS 2;di-HCl of Aligeron;N'-benzhydryl-N''-allylpiperazine

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: N-alkylpiperazines Aralkylamines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Aralkylamine - N-alkylpiperazine - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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: 292.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 292.194 Da
• Monoisotopic Mass: 292.194 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 303.000
• 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