1-Boc-5-(trifluoromethoxy)indole-2-boronic acid - ≥95% , CAS No.1034566-16-9

CAS: 1034566-16-9 Cat. No.: B1021247 Molecular Weight: 345.08 EC Number: 690-952-9 PubChem CID: 43811074

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)OC(F)(F)F)(O)O
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethoxy)indol-2-yl]boronic acid
• InChIKey: NXJYBHYZMYXEJG-UHFFFAOYSA-N
• INCHI: 1S/C14H15BF3NO5/c1-13(2,3)24-12(20)19-10-5-4-9(23-14(16,17)18)6-8(10)7-11(19)15(21)22/h4-7,21-22H,1-3H3
• Isomeric SMILES: B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)OC(F)(F)F)(O)O
• PubChem CID: 43811074
• Molecular Weight: 345.08

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 Phenol ethers Substituted pyrroles Heteroaromatic compounds Trihalomethanes Boronic acids Azacyclic compounds Organic metalloid salts Organic oxides Organofluorides Hydrocarbon derivatives Organometalloid compounds Organonitrogen compounds Organooxygen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Phenol ether - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Trihalomethane - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organic oxide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - 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: 345.080 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 345.1 Da
• Monoisotopic Mass: 345.1 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 468.000
• 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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