(2-Fluoro-4-((4-methylpiperazin-1-yl)methyl)phenyl)boronic acid - ≥95% , CAS No.1704064-24-3

CAS: 1704064-24-3 Cat. No.: F999671 Molecular Weight: 252.100

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)CN2CCN(CC2)C)F)(O)O
• IUPAC Name: [2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid
• InChIKey: PQCLZDROEBOKIK-UHFFFAOYSA-N
• INCHI: 1S/C12H18BFN2O2/c1-15-4-6-16(7-5-15)9-10-2-3-11(13(17)18)12(14)8-10/h2-3,8,17-18H,4-7,9H2,1H3
• Molecular Weight: 252.100

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: Phenylmethylamines
• Alternative Parents: Benzylamines N-methylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - N-alkylpiperazine - N-methylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Boronic acid derivative - Boronic acid - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Organic metalloid moeity - Organohalogen compound - Amine - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 252.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.145 Da
• Monoisotopic Mass: 252.145 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 262.000
• 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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