(4-(4-Ethylpiperazin-1-yl)phenyl)boronic acid monohydrochloride - ≥95% , CAS No.2096339-70-5

CAS: 2096339-70-5 Cat. No.: E1244363 Molecular Weight: 270.56 PubChem CID: 91825785

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)N2CCN(CC2)CC)(O)O.Cl
• IUPAC Name: [4-(4-ethylpiperazin-1-yl)phenyl]boronic acid;hydrochloride
• InChIKey: SOCFZGNCUXOEJJ-UHFFFAOYSA-N
• INCHI: 1S/C12H19BN2O2.ClH/c1-2-14-7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;/h3-6,16-17H,2,7-10H2,1H3;1H
• Isomeric SMILES: B(C1=CC=C(C=C1)N2CCN(CC2)CC)(O)O.Cl
• PubChem CID: 91825785
• Molecular Weight: 270.56

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 N-alkylpiperazines Trialkylamines Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - 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: 270.560 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 270.131 Da
• Monoisotopic Mass: 270.131 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 225.000
• 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: 2

XLogP3