N-(4-Methoxybenzyl) 4-boronobenzamide - ≥98% , CAS No.874460-08-9

CAS: 874460-08-9 Cat. No.: N187504 Molecular Weight: 285.1

GRADE & PURITY ≥98%

Synonyms

DTXSID30674394 | (4-((4-Methoxybenzyl)carbamoyl)phenyl)boronic acid | MFCD09972091 | SCHEMBL13764237 | N-(4-Methoxybenzyl)4-boronobenzamide | AM87354 | BS-24051 | AKOS015833675 | (4-((4-Methoxybenzyl)carbamoyl)phenyl)boronicacid | I12497 | A862585 | N-(4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30674394 | (4-((4-Methoxybenzyl)carbamoyl)phenyl)boronic acid | MFCD09972091 | SCHEMBL13764237 | N-(4-Methoxybenzyl)4-boronobenzamide | AM87354 | BS-24051 | AKOS015833675 | (4-((4-Methoxybenzyl)carbamoyl)phenyl)boronicacid | I12497 | A862585 | N-(4-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C(=O)NCC2=CC=C(C=C2)OC)(O)O
• IUPAC Name: [4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
• InChIKey: RJZAHNYXFDPDHL-UHFFFAOYSA-N
• INCHI: 1S/C15H16BNO4/c1-21-14-8-2-11(3-9-14)10-17-15(18)12-4-6-13(7-5-12)16(19)20/h2-9,19-20H,10H2,1H3,(H,17,18)
• Isomeric SMILES: B(C1=CC=C(C=C1)C(=O)NCC2=CC=C(C=C2)OC)(O)O
• Molecular Weight: 285.1
• Reaxy-Rn: 11835656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11835656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 285.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 285.117 Da
• Monoisotopic Mass: 285.117 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 324.000
• 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