3-(2-Methoxyethylaminocarbonyl)benzeneboronic acid pinacol ester - ≥98% , CAS No.1073353-64-6

CAS: 1073353-64-6 Cat. No.: M179247 Molecular Weight: 305.18 EC Number: 806-618-4

GRADE & PURITY ≥98%

Synonyms

AKOS016339778 | AS-2289 | 1073353-64-6 | A907779 | MFCD09266187 | [3-(2-Methoxyethylamine-1-carbonyl)phenyl]boronic acid pinacol ester | [3-(2-Methoxyethylamine-1-carbonyl)-phenyl]boronic acid pinacol ester | N-(2-Methoxyethyl)-3-(4,4,5,5-tetramethyl-1,3,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS016339778 | AS-2289 | 1073353-64-6 | A907779 | MFCD09266187 | [3-(2-Methoxyethylamine-1-carbonyl)phenyl]boronic acid pinacol ester | [3-(2-Methoxyethylamine-1-carbonyl)-phenyl]boronic acid pinacol ester | N-(2-Methoxyethyl)-3-(4, 4, 5, 5-tetramethyl-1, 3,

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770756
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770756
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCCOC
• IUPAC Name: N-(2-methoxyethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: GNJHHGGRMLSKNG-UHFFFAOYSA-N
• INCHI: 1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)13-8-6-7-12(11-13)14(19)18-9-10-20-5/h6-8,11H,9-10H2,1-5H3,(H,18,19)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCCOC
• Molecular Weight: 305.18
• Reaxy-Rn: 37655215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37655215&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 Dioxaborolanes Boronic acid esters Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Dialkyl ethers Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Organic metalloid salt - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - 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: 305.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 305.18 Da
• Monoisotopic Mass: 305.18 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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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