1-Boc-7-methylindole-3-boronic acid pinacol ester - ≥95% , CAS No.1256360-03-8

CAS: 1256360-03-8 Cat. No.: B733278 Molecular Weight: 357.26 PubChem CID: 53217223

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C(C=CC=C23)C)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• InChIKey: HXLUJYZTBWUMMP-UHFFFAOYSA-N
• INCHI: 1S/C20H28BNO4/c1-13-10-9-11-14-15(21-25-19(5,6)20(7,8)26-21)12-22(16(13)14)17(23)24-18(2,3)4/h9-12H,1-8H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C(C=CC=C23)C)C(=O)OC(C)(C)C
• PubChem CID: 53217223
• Molecular Weight: 357.26

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 Substituted pyrroles Benzenoids Boronic acid esters Dioxaborolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organic metalloid salts Hydrocarbon derivatives Organic oxides Organometalloid compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Boronic acid ester - Pyrrole - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 357.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 357.211 Da
• Monoisotopic Mass: 357.211 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 541.000
• 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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