WAY-311152-A - 10mM in DMSO , CAS No.160539-86-6

CAS: 160539-86-6 Cat. No.: W421925 Molecular Weight: 285.36 PubChem CID: 826616

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antihistamine 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.

Product Properties

• ALogP: 2.499
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 528767841
• Canonical Smiles: C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• InChIKey: KOOYZZMVUJGKMS-UHFFFAOYSA-N
• INCHI: 1S/C17H20FN3/c18-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)14-16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2
• Isomeric SMILES: C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3
• PubChem CID: 826616
• Molecular Weight: 285.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Fluorobenzenes Aralkylamines Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Pyridine - Piperazine - Aryl halide - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 285.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 285.164 Da
• Monoisotopic Mass: 285.164 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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