an-2898 , CAS No.906673-33-4

CAS: 906673-33-4 Cat. No.: A669627 分子式: C₁₅H₉BN₂O₃ 分子量: 276.06 PubChem CID: 24806574

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: OB1OCC2=C1C=CC(OC1=CC(C#N)=C(C=C1)C#N)=C2
• IUPAC Name: 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
• InChIKey: UBMGTTRDNUKZMT-UHFFFAOYSA-N
• INCHI: 1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
• 異性体SMILES: B1(C2=C(CO1)C=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N)O
• 代替CAS番号: 906673-33-4
• PubChem CID: 24806574
• 分子量: 276.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Benzonitriles Oxaborole derivatives Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Benzonitrile - Phenol ether - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,2-oxaborole derivative - Boronic acid derivative - Oxacycle - Nitrile - Carbonitrile - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Cyanide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

関連ターゲット（人間）

PDE4B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4B (1 Activities)

Discover Target: PDE4B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

作用メカニズム

化学的性質と物理的性質

• 分子量: 276.060 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 276.071 Da
• Monoisotopic Mass: 276.071 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 482.000
• 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

XLogP3

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 906673-33-4, the molecular formula is C15H9BN2O3, and the molecular weight is 276.06 g/mol. InChIKey UBMGTTRDNUKZMT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.