XRK3F2 - 10mM in DMSO , CAS No.2375193-43-2

CAS: 2375193-43-2 Cat. No.: X492023 Molecular Weight: 435.89 PubChem CID: 135397144

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

• Canonical Smiles: C1=CC(=CC=C1COC2=C(C=C(C=C2)CNCCO)OCC3=CC=C(C=C3)F)F.Cl
• IUPAC Name: 2-[[3,4-bis[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol;hydrochloride
• InChIKey: OKFZPRHMUQRCLJ-UHFFFAOYSA-N
• INCHI: 1S/C23H23F2NO3.ClH/c24-20-6-1-17(2-7-20)15-28-22-10-5-19(14-26-11-12-27)13-23(22)29-16-18-3-8-21(25)9-4-18;/h1-10,13,26-27H,11-12,14-16H2;1H
• Isomeric SMILES: C1=CC(=CC=C1COC2=C(C=C(C=C2)CNCCO)OCC3=CC=C(C=C3)F)F.Cl
• PubChem CID: 135397144
• Molecular Weight: 435.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Vinyl fluorides Fluoroalkenes Dialkylamines Alkanolamines Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Secondary amine - Ether - Secondary aliphatic amine - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 435.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 435.141 Da
• Monoisotopic Mass: 435.141 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 440.000
• 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: 2

XLogP3