4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol diHCl - ≥97% , CAS No.164726-80-1

CAS: 164726-80-1 Cat. No.: C181925 Molecular Weight: 403.8 EC Number: 605-374-4 PubChem CID: 24720930

GRADE & PURITY ≥97%

Synonyms

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol;dihydrochloride | A810587 | 1-Piperazineethanol, 4-[(4-chlorophenyl)phenylmethyl]-, hydrochloride (1:2) | 1-Piperazineethanol,4-[(4-chlorophenyl)phenylmethyl]- | AKOS015844848 | 4-[(4-Chlorophenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol;dihydrochloride | A810587 | 1-Piperazineethanol, 4-[(4-chlorophenyl)phenylmethyl]-, hydrochloride (1:2) | 1-Piperazineethanol, 4-[(4-chlorophenyl)phenylmethyl]- | AKOS015844848 | 4-[(4-Chlorophenyl

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• IUPAC Name: 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol;dihydrochloride
• InChIKey: GBVPOZKTNXLKST-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN2O.2ClH/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23;;/h1-9,19,23H,10-15H2;2*1H
• Isomeric SMILES: C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• PubChem CID: 24720930
• Molecular Weight: 403.8

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 Chlorobenzenes Aralkylamines Aryl chlorides Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Alkanolamine - Hydrochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Amine - Primary 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: 403.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 402.103 Da
• Monoisotopic Mass: 402.103 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 332.000
• 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: 3

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