4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester(contains varying amounts of Anhydride) - ≥98% , CAS No.832114-06-4

CAS: 832114-06-4 Cat. No.: M186807 Molecular Weight: 330.2 EC Number: 623-303-5

GRADE & PURITY ≥98%

Synonyms

(4-methyl-piperazin-1-yl)-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]methanone | (4-Methyl-piperazin-1-yl)-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-methanone | (4-Methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxabor

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(4-methyl-piperazin-1-yl)-[4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-phenyl]methanone | (4-Methyl-piperazin-1-yl)-[4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-phenyl]-methanone | (4-Methylpiperazin-1-yl)-[4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxabor

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N
• INCHI: 1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C
• WGK Germany: 3
• Molecular Weight: 330.2
• Reaxy-Rn: 11932798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11932798&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives N-methylpiperazines Tertiary carboxylic acid amides Dioxaborolanes Boronic acid esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Boronic acid ester - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

• Melt Point(°C): 109-114°C
• Molecular Weight: 330.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.211 Da
• Monoisotopic Mass: 330.211 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 451.000
• 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