Y 11 , CAS No.1086639-59-9

CAS: 1086639-59-9 Cat. No.: Y288135 Molecular Weight: 265.15 EC Number: 808-513-9 PubChem CID: 24195918

Synonyms

1-(2-Hydroxyethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane BroMide | HY-103471 | 1-(2-Hydroxyethyl)-3,5,7-triaza-1-azaniatricyclo[3.3.1.13,7]decane bromide | 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(2-hydroxyethyl)-, bromide | 1086639-5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-(2-Hydroxyethyl)-3, 5, 7-triaza-1-azoniatricyclo[3.3.1.13, 7]decane BroMide | HY-103471 | 1-(2-Hydroxyethyl)-3, 5, 7-triaza-1-azaniatricyclo[3.3.1.13, 7]decane bromide | 3, 5, 7-Triaza-1-azoniatricyclo[3.3.1.13, 7]decane, 1-(2-hydroxyethyl)-, bromide | 1086639-5

Biochemical and Physiological Mechanisms

Potent inhibitor of focal adhesion kinase (FAK); prevents FAK autophosphorylation at the Y397 site (IC50~ 50 nM in anin vitrokinase assay). Displays selectivity for FAK over a panel of other kinases (concentration used in assay = 1μM). Decreases cell viab

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.

Names and Identifiers

• Canonical Smiles: C1N2CN3CN1C[N+](C2)(C3)CCO.[Br-]
• IUPAC Name: 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanol;bromide
• InChIKey: HBPXFHNNLMCUPA-UHFFFAOYSA-M
• INCHI: 1S/C8H17N4O.BrH/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;/h13H,1-8H2;1H/q+1;/p-1
• Isomeric SMILES: C1N2CN3CN1C[N+](C2)(C3)CCO.[Br-]
• WGK Germany: 3
• PubChem CID: 24195918
• Molecular Weight: 265.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Tetraalkylammonium salts Azacyclic compounds Aminals Alkanolamines Primary alcohols Organic zwitterions Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,3,5-triazinane - Quaternary ammonium salt - Tetraalkylammonium salt - Alkanolamine - Aminal - Azacycle - Organic salt - Organic zwitterion - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic nitrogen compound - Organic bromide salt - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• 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

• Solubility: Solvent:water, Max Conc. mg/mL: 26.52, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 26.52, Max Conc. mM: 100
• Molecular Weight: 265.150 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.059 Da
• Monoisotopic Mass: 264.059 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 179.000
• 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

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