4-(4-Acetyl-1-piperazinyl)phenylboronic Acid - ≥95% , CAS No.1384954-82-8

CAS: 1384954-82-8 Cat. No.: P692921 Molecular Weight: 248.09 PubChem CID: 74788283

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: NULL

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)N2CCN(CC2)C(=O)C)(O)O
• IUPAC Name: [4-(4-acetylpiperazin-1-yl)phenyl]boronic acid
• InChIKey: NEPZCNSUXGOPPC-UHFFFAOYSA-N
• INCHI: 1S/C12H17BN2O3/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(3-5-12)13(17)18/h2-5,17-18H,6-9H2,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)N2CCN(CC2)C(=O)C)(O)O
• PubChem CID: 74788283
• Molecular Weight: 248.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines Tertiary carboxylic acid amides Acetamides Boronic acids Amino acids and derivatives Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Amino acid or derivatives - Tertiary amine - Boronic acid derivative - Boronic acid - Carboxamide group - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound 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

• Molecular Weight: 248.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 248.133 Da
• Monoisotopic Mass: 248.133 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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