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 Peso molecular: 330.2 Número EC: 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

Sinónimos

(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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 109-114°C
• Peso molecular: 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

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