N-Bencil-N-etil 4-boronobenzamida - ≥98% , CAS No.913835-41-3

CAS: 913835-41-3 Cat. No.: N188086 Peso molecular: 283.1 PubChem CID: 44119167

GRADE & PURITY ≥98%

Synonyms

DTXSID30657066 | MFCD09027215 | N-Benzyl-N-ethyl 4-boronobenzamide | (4-(Benzyl(ethyl)carbamoyl)phenyl)boronic acid | {4-[Benzyl(ethyl)carbamoyl]phenyl}boronic acid | (4-(Benzyl(ethyl)carbamoyl)phenyl)boronicacid | 4-[Benzyl(ethyl)carbamoyl]benzeneboronic

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

DTXSID30657066 | MFCD09027215 | N-Benzyl-N-ethyl 4-boronobenzamide | (4-(Benzyl(ethyl)carbamoyl)phenyl)boronic acid | {4-[Benzyl(ethyl)carbamoyl]phenyl}boronic acid | (4-(Benzyl(ethyl)carbamoyl)phenyl)boronicacid | 4-[Benzyl(ethyl)carbamoyl]benzeneboronic

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)N(CC)CC2=CC=CC=C2)(O)O
• IUPAC Name: [4-[benzyl(ethyl)carbamoyl]phenyl]boronic acid
• InChIKey: JXQDQZJKWVFJKV-UHFFFAOYSA-N
• INCHI: 1S/C16H18BNO3/c1-2-18(12-13-6-4-3-5-7-13)16(19)14-8-10-15(11-9-14)17(20)21/h3-11,20-21H,2,12H2,1H3
• Isómeros SMILES: B(C1=CC=C(C=C1)C(=O)N(CC)CC2=CC=CC=C2)(O)O
• PubChem CID: 44119167
• Peso molecular: 283.1

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 Tertiary carboxylic acid amides Tertiary amines 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 - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Boronic acid - Boronic acid derivative - Amino acid or derivatives - Organic metalloid salt - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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: 283.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 283.138 Da
• Monoisotopic Mass: 283.138 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 323.000
• 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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