3-(N,N-Diethylaminocarbonyl)phenylboronic acid pinacol ester - ≥95% , CAS No.325142-97-0

CAS: 325142-97-0 Cat. No.: I169572 Molecular Weight: 303.2 EC Number: 687-322-0

GRADE & PURITY ≥95%

Synonyms

SCHEMBL15550347 | 3-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER | 4-(N,N-Diethylaminocarbonyl)phenylboronic acid,pinacol ester | MFCD08458202 | AKOS015960157 | AS-2342 | AT13107 | 3-(N,N-Diethylaminocarbonyl)phenylboronic acid pinacol este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL15550347 | 3-(N, N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER | 4-(N, N-Diethylaminocarbonyl)phenylboronic acid, pinacol ester | MFCD08458202 | AKOS015960157 | AS-2342 | AT13107 | 3-(N, N-Diethylaminocarbonyl)phenylboronic acid pinacol este

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768674
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768674
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N(CC)CC
• IUPAC Name: N,N-diethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: XCMONACECYHFCP-UHFFFAOYSA-N
• INCHI: 1S/C17H26BNO3/c1-7-19(8-2)15(20)13-10-9-11-14(12-13)18-21-16(3,4)17(5,6)22-18/h9-12H,7-8H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N(CC)CC
• WGK Germany: 3
• Molecular Weight: 303.2
• Reaxy-Rn: 8990909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8990909&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 Tertiary carboxylic acid amides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Boronic acid derivative - Carboxamide group - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic oxide - 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

• Molecular Weight: 303.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 303.201 Da
• Monoisotopic Mass: 303.201 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• 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