4-(N,N-Dibenzylamino)phenylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.159191-44-3

CAS: 159191-44-3 Cat. No.: N290706 Molecular Weight: 317.19 EC Number: 681-465-2

GRADE & PURITY ≥97%

Synonyms

4-(N,N-DIBENZYLAMINO)PHENYLBORONIC ACID | (4-(Dibenzylamino)phenyl)boronicacid | AB29841 | MFCD06798225 | (4-(Dibenzylamino)phenyl)boronic acid | 4-(N,N-DIBENZYLAMINO)PHENYLBORONIC ACID; 4-(Dibenzylamino)benzeneboronic acid | BS-2017 | SCHEMBL2320409 | 4-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-(N, N-DIBENZYLAMINO)PHENYLBORONIC ACID | (4-(Dibenzylamino)phenyl)boronicacid | AB29841 | MFCD06798225 | (4-(Dibenzylamino)phenyl)boronic acid | 4-(N, N-DIBENZYLAMINO)PHENYLBORONIC ACID; 4-(Dibenzylamino)benzeneboronic acid | BS-2017 | SCHEMBL2320409 | 4-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)(O)O
• IUPAC Name: [4-(dibenzylamino)phenyl]boronic acid
• InChIKey: KLGQJKOCSXZOBV-UHFFFAOYSA-N
• INCHI: 1S/C20H20BNO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,23-24H,15-16H2
• Isomeric SMILES: B(C1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)(O)O
• Molecular Weight: 317.19
• Reaxy-Rn: 22001588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22001588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Boronic acid derivative - Boronic acid - Tertiary amine - Organic metalloid salt - Organic oxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 317.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 317.159 Da
• Monoisotopic Mass: 317.159 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 326.000
• 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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