(1-(tert-Butoxycarbonyl)-5-formyl-1H-indol-2-yl)boronic acid - ≥99% , CAS No.913388-54-2

CAS: 913388-54-2 Cat. No.: T1296300 Molecular Weight: 289.09

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)C=O)(O)O
• IUPAC Name: [5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• InChIKey: RNWAFVRASZKNCT-UHFFFAOYSA-N
• INCHI: 1S/C14H16BNO5/c1-14(2,3)21-13(18)16-11-5-4-9(8-17)6-10(11)7-12(16)15(19)20/h4-8,19-20H,1-3H3
• Molecular Weight: 289.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Aryl-aldehydes Substituted pyrroles Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 289.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 289.112 Da
• Monoisotopic Mass: 289.112 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 409.000
• 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