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5-Chloro-4-methoxy-1H-pyrrolo[2,3-b]pyridine , CAS No.1020056-69-2
Basic Description
Synonyms
5-Chloro-4-methoxy-1H-pyrrolo[2,3-b]pyridine | 5-Chloro-4-methoxy-1H-pyrrolo[2,3-b]pyridine, AldrichCPR | 1020056-69-2 | SCHEMBL12563103 | 5-Chloro-4-methoxy-7H-pyrrolo[2,3-b]pyridine | VQB05669 | AKOS006314754 | DTXSID50649807 | 2-Biphenyl-4-yl-quinoline
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
Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolopyridine - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen 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
5-chloro-4-methoxy-1H-pyrrolo[2,3-b]pyridine
INCHI
InChI=1S/C8H7ClN2O/c1-12-7-5-2-3-10-8(5)11-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
WMZGULOGDLMSBF-UHFFFAOYSA-N
Smiles
COC1=C2C=CNC2=NC=C1Cl
Isomeric SMILES
COC1=C2C=CNC2=NC=C1Cl
WGK Germany
3
Molecular Weight
182.61
Reaxy-Rn
45679727
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45679727&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
182.610 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
182.025 Da
Monoisotopic Mass
182.025 Da
Topological Polar Surface Area
37.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
167.000
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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