WAY-324572 - 10mM in DMSO , CAS No.219988-92-8

CAS: 219988-92-8 Cat. No.: W422640 Molecular Weight: 324.4 PubChem CID: 752927

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Vasodilative activity

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Pubchem Sid: 528767925
• Canonical Smiles: C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: (4-fluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• InChIKey: KGVBRCPMEROZKJ-QPJJXVBHSA-N
• INCHI: 1S/C20H21FN2O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/b7-4+
• Isomeric SMILES: C1CN(CCN1C/C=C/C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
• PubChem CID: 752927
• Molecular Weight: 324.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Styrenes Benzoyl derivatives N-alkylpiperazines Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Styrene - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 324.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 324.164 Da
• Monoisotopic Mass: 324.164 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1