Tert-butyl 5-bromo-4-hydroxyindoline-1-carboxylate - ≥95% , CAS No.1092460-53-1

CAS: 1092460-53-1 Cat. No.: T995083 Molecular Weight: 314.17 PubChem CID: 45926146

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2O)Br
• IUPAC Name: tert-butyl 5-bromo-4-hydroxy-2,3-dihydroindole-1-carboxylate
• InChIKey: QYERGTSMRWEZEL-UHFFFAOYSA-N
• INCHI: 1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-7-6-8-10(15)5-4-9(14)11(8)16/h4-5,16H,6-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2O)Br
• PubChem CID: 45926146
• Molecular Weight: 314.17

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: O-bromophenols 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Carbamate esters Tertiary amines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - 2-halophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen 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: 314.170 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 313.031 Da
• Monoisotopic Mass: 313.031 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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