Y 11 , CAS No.1086639-59-9

CAS: 1086639-59-9 Cat. No.: Y288135 분자식: C₈H₁₇N₄OBr 분자량: 265.15 EC 번호: 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

동의어

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

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

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

이성체 SMILES

C1N2CN3CN1C[N+](C2)(C3)CCO.[Br-]

WGK 독일

3

PubChem CID

24195918

분자량

265.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solvent:water, Max Conc. mg/mL: 26.52, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 26.52, Max Conc. mM: 100
• 분자량: 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

XLogP3