Centhaquine - ≥99% , CAS No.57961-90-7

CAS: 57961-90-7 Cat. No.: C1364360 Molecular Weight: 331.45 EC Number: 110-916-3 PubChem CID: 162163

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3
• IUPAC Name: 2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
• InChIKey: UJNWGFBJUHIJKK-UHFFFAOYSA-N
• INCHI: 1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3
• PubChem CID: 162163
• Molecular Weight: 331.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Quinolines and derivatives Dialkylarylamines Aniline and substituted anilines Aminotoluenes N-alkylpiperazines Aralkylamines Pyridines and derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Quinoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminotoluene - Aniline or substituted anilines - Toluene - N-alkylpiperazine - Aralkylamine - Pyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 331.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 331.205 Da
• Monoisotopic Mass: 331.205 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 404.000
• 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