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4-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine , CAS No.1072145-24-4
Basic Description
Synonyms
1072145-24-4 | 4-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine | 4-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-5-BORONIC ACID PINACOL ESTER | 4-Chloro-1H-pyrrolo[2,3-B]pyridine-5-boronicacidpinacolester | 4-Chloro-7-azaindole-5-boronic aci
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolopyridines
Alternative Parents
Pyridines and derivatives Aryl chlorides Pyrroles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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.
Names and Identifiers
IUPAC Name
4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
INCHI
InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-17-11-8(10(9)15)5-6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKey
RCMMVCSRQVWSEX-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CN=C3C(=C2Cl)C=CN3
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C3C(=C2Cl)C=CN3
Molecular Weight
278.54
Reaxy-Rn
52306715
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52306715&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
278.540 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
278.099 Da
Monoisotopic Mass
278.099 Da
Topological Polar Surface Area
47.100 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
351.000
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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