3-Acetamidophenylboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.78887-39-5

CAS: 78887-39-5 Cat. No.: A100724 Molecular Weight: 178.98 Beilstein Registry Number: 3278316 EC Number: 671-843-5

GRADE & PURITY ≥98%

Synonyms

1,6-Anhydro-2-azido-2-deoxy- | MFCD00236013 | 3-(acetylamino) phenylboronic acid | Boric acid tri-n-butyl ester | Z1203161678 | J-511502 | A-D-glucopyranose | AKOS006223915 | DTXSID1074678 | 3-Acetamidophenylboronicacid | 3-Acetamidobenzeneboronic acid |

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

Reactant involved in:

Suzuki-Miyaura coupling reactions;

Trifluoromethylation.

Reactant involved in the synthesis of a variety of inhibitors including:

NR2B subtype of NMDA receptor antagonists for antidepressant activity；

Biphenylylmethylimidazole derivatives for use as 17,20-lyase inhibitors；

(Indolyl)-3,5-substituted benzene analogs with antimitotic and antitumor activity；

Substituted pyrrolidines and tetrahydrofurans as AMPA receptor positive modulators.

Specifications

Synonyms

1, 6-Anhydro-2-azido-2-deoxy- | MFCD00236013 | 3-(acetylamino) phenylboronic acid | Boric acid tri-n-butyl ester | Z1203161678 | J-511502 | A-D-glucopyranose | AKOS006223915 | DTXSID1074678 | 3-Acetamidophenylboronicacid | 3-Acetamidobenzeneboronic acid |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188273
• Canonical Smiles: B(C1=CC(=CC=C1)NC(=O)C)(O)O
• IUPAC Name: (3-acetamidophenyl)boronic acid
• InChIKey: IBTSWKLSEOGJGJ-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• Isomeric SMILES: B(C1=CC(=CC=C1)NC(=O)C)(O)O
• WGK Germany: 3
• Molecular Weight: 178.98
• Beilstein: 3278316
• Reaxy-Rn: 3278316
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3278316&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Acetamides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organopnictogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Acetamide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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: Soluble in Methanol
• Melt Point(°C): 135°C
• Molecular Weight: 178.980 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.075 Da
• Monoisotopic Mass: 179.075 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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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