3-Formylphenylboronic acid MIDA ester - ≥97% , CAS No.1257642-72-0

CAS: 1257642-72-0 Cat. No.: F468656 Molecular Weight: 261.04 EC Number: 693-391-8

GRADE & PURITY ≥97%

Synonyms

1257642-72-0 | AS-2871 | A925723 | MFCD11215223 | 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde | DTXSID00693633 | 3-Formylphenylboronic acid MIDA ester, 97% | 3-Formylphenylboronic acid MIDA ester | SY038359 | AKOS022168240 | 1488424-86-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Description

Suzuki Cross-Coupling with MIDA Boronates

Specifications

Synonyms

1257642-72-0 | AS-2871 | A925723 | MFCD11215223 | 3-(6-Methyl-4, 8-dioxo-1, 3, 6, 2-dioxazaborocan-2-yl)benzaldehyde | DTXSID00693633 | 3-Formylphenylboronic acid MIDA ester, 97% | 3-Formylphenylboronic acid MIDA ester | SY038359 | AKOS022168240 | 1488424-86-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C=O
• IUPAC Name: 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• InChIKey: XEUKQFIKPZSUTP-UHFFFAOYSA-N
• INCHI: 1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-3-9(5-10)8-15/h2-5,8H,6-7H2,1H3
• Isomeric SMILES: B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C=O
• Molecular Weight: 261.04
• Reaxy-Rn: 27651326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27651326&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzoyl derivatives Benzaldehydes Dicarboxylic acids and derivatives Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organic metalloid salt - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Carbonyl group - Aldehyde - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Sensitivity: Air and moisture sensitive
• Melt Point(°C): 178 - 183 °C
• Molecular Weight: 261.040 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 261.081 Da
• Monoisotopic Mass: 261.081 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• 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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