4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine - ≥98% , CAS No.942919-26-8

CAS: 942919-26-8 Cat. No.: T178383 Molecular Weight: 244.1 EC Number: 857-462-9 PubChem CID: 49758871

GRADE & PURITY ≥98%

Synonyms

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine, AldrichCPR | 7-Azaindole-4-boronic acid pinacol ester | 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine | 1H-Pyrrolo[2,3-b]pyridine, 4-(4,4,5,5-tetrameth

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Application：

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is used in organic synthesis, in particular, that of novel potent and selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR inhibitors

Specifications

Synonyms

4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrrolo[2, 3-b]pyridine, AldrichCPR | 7-Azaindole-4-boronic acid pinacol ester | 4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-1H-pyrrolo[2, 3-b]pyridine | 1H-Pyrrolo[2, 3-b]pyridine, 4-(4, 4, 5, 5-tetrameth

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201420
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C3C=CNC3=NC=C2
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• InChIKey: OYFHAWAVFVJOBN-UHFFFAOYSA-N
• INCHI: 1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-8-16-11-9(10)5-7-15-11/h5-8H,1-4H3,(H,15,16)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C3C=CNC3=NC=C2
• PubChem CID: 49758871
• Molecular Weight: 244.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Pyridines and derivatives Pyrroles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyridine - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrrole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

• Boil Point(°C): 405.7°C at 760 mmHg
• Molecular Weight: 244.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.138 Da
• Monoisotopic Mass: 244.138 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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