SAHA-BPyne , CAS No.930772-88-6

CAS: 930772-88-6 Cat. No.: S954862 PubChem CID: 90276494

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: C#CCCCC(=O)NC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)CCCCCCC(=O)NO
• IUPAC Name: N-[4-[4-(hex-5-ynoylamino)benzoyl]phenyl]-N'-hydroxyoctanediamide
• InChIKey: VHTATGLVGGHVIS-UHFFFAOYSA-N
• INCHI: 1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)
• SMILES isoméricas: C#CCCCC(=O)NC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)CCCCCCC(=O)NO
• PubChem CID: 90276494

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Anilides N-arylamides Benzoyl derivatives Fatty amides Secondary carboxylic acid amides Hydroxamic acids Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Anilide - Benzoyl - Aryl ketone - N-arylamide - Fatty amide - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Hydroxamic acid - Ketone - Acetylide - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

Propriedades químicas e físicas

• Peso molecular: 477.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 477.226 Da
• Monoisotopic Mass: 477.226 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 743.000
• 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