4-(4-Boc-piperazine-1-carbonyl)phenylboronic acid pinacol ester - ≥95% , CAS No.864754-13-2

CAS: 864754-13-2 Cat. No.: B187241 Molecular Weight: 416.3 EC Number: 805-315-4

GRADE & PURITY ≥95%

Synonyms

4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester | [4-(4-Boc-Piperazine-1-carbonyl)phenyl]boronic acid pinacol ester | [4-(4-Boc-piperazine-1-carbonyl)phenyl]-boronic acid pinacol ester | N10523 | AS-2285 | MFCD08706021 | 4-[4-(4,4,5,5-tet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester | [4-(4-Boc-Piperazine-1-carbonyl)phenyl]boronic acid pinacol ester | [4-(4-Boc-piperazine-1-carbonyl)phenyl]-boronic acid pinacol ester | N10523 | AS-2285 | MFCD08706021 | 4-[4-(4, 4, 5, 5-tet

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199500
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
• InChIKey: QPYOLSJFOCIOHK-UHFFFAOYSA-N
• INCHI: 1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-14-12-24(13-15-25)18(26)16-8-10-17(11-9-16)23-29-21(4,5)22(6,7)30-23/h8-11H,12-15H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C(=O)OC(C)(C)C
• WGK Germany: 3
• Molecular Weight: 416.3
• Reaxy-Rn: 20429853
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20429853&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Dioxaborolanes Carbamate esters Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Piperazine-1-carboxylic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - Carbamic acid ester - Tertiary carboxylic acid amide - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxamide group - Oxacycle - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic metalloid moeity - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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)
• Melt Point(°C): 150-160 °C
• Molecular Weight: 416.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 416.248 Da
• Monoisotopic Mass: 416.248 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 628.000
• 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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