3-(N,N-Dimethylamino)phenylboronic Acid(contains varying amounts of Anhydride) - ≥95% , CAS No.178752-79-9

CAS: 178752-79-9 Cat. No.: N133051 Molecular Weight: 165.00 EC Number: 628-565-4

GRADE & PURITY ≥95%

Synonyms

FT-0605413 | 3-(dimethylamino)phenyl boronic acid | AB08808 | EN300-316289 | SY007391 | [3-(dimethylamino)phenyl]boronic acid | [3-(DIMETHYLAMINO)PHENYL]-BORONIC ACID | 3-(dimethylamino) phenylboronic acid | 3-dimethylaminophenyl boronic acid | 3-(dimethy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Reactant involved in synthesis of different protein effector including:Modulators of survival motor neuron protein;Glucokinase activators;Aryl ethers for use as Bacillus anthracis enoyl-ACP reductase inhibitors;Reactant involved in synthesis of: ;Thiourea-functionalized paracyclophanes;Low-background fluorescent imaging agents for nitric oxide;Reactant to undergo regioselective iodination and bromination.

Specifications

Synonyms

FT-0605413 | 3-(dimethylamino)phenyl boronic acid | AB08808 | EN300-316289 | SY007391 | [3-(dimethylamino)phenyl]boronic acid | [3-(DIMETHYLAMINO)PHENYL]-BORONIC ACID | 3-(dimethylamino) phenylboronic acid | 3-dimethylaminophenyl boronic acid | 3-(dimethy

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504761669
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761669
• Canonical Smiles: B(C1=CC(=CC=C1)N(C)C)(O)O
• IUPAC Name: [3-(dimethylamino)phenyl]boronic acid
• InChIKey: YZQQHZXHCXAJAV-UHFFFAOYSA-N
• INCHI: 1S/C8H12BNO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
• Isomeric SMILES: B(C1=CC(=CC=C1)N(C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 165.00
• Reaxy-Rn: 10153841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10153841&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Boronic acids Organic metalloid salts Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: heat sensitive
• Melt Point(°C): 178-190°C
• Molecular Weight: 165.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.096 Da
• Monoisotopic Mass: 165.096 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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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