[4-[2-(Diethylamino)ethylcarbamoyl]phenyl]boronic acid , CAS No.397843-74-2

CAS: 397843-74-2 Cat. No.: D1067873 Peso molecular: 264.130

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)NCCN(CC)CC)(O)O
• IUPAC Name: [4-[2-(diethylamino)ethylcarbamoyl]phenyl]boronic acid
• InChIKey: DROAKPBJDZLEDM-UHFFFAOYSA-N
• INCHI: 1S/C13H21BN2O3/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(8-6-11)14(18)19/h5-8,18-19H,3-4,9-10H2,1-2H3,(H,15,17)
• Peso molecular: 264.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Trialkylamines Secondary carboxylic acid amides Boronic acids Amino acids and derivatives Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to 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

Propiedades químicas y físicas

• Peso molecular: 264.130 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 264.165 Da
• Monoisotopic Mass: 264.165 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 265.000
• 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

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