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5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine , CAS No.1261365-92-7
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Basic Description
Synonyms
MFCD18374129 | 5-Chloro-4-(dimethoxymethyl)-7H-pyrrolo[2,3-b]pyridine | 5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo-[2,3-b]pyridine | 5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine | AKOS015848342 | 1261365-92-7 | DTXSID90679108 | 5-Chloro-4-(dimethox
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 Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolopyridine - Aryl chloride - Aryl halide - Pyridine - Pyrrole - Heteroaromatic compound - Acetal - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen 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-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
INCHI
InChI=1S/C10H11ClN2O2/c1-14-10(15-2)8-6-3-4-12-9(6)13-5-7(8)11/h3-5,10H,1-2H3,(H,12,13)
InChIKey
WVGJKUQSSTUXRQ-UHFFFAOYSA-N
Smiles
COC(C1=C2C=CNC2=NC=C1Cl)OC
Isomeric SMILES
COC(C1=C2C=CNC2=NC=C1Cl)OC
WGK Germany
3
PubChem CID
50989168
Molecular Weight
226.66
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
226.660 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
226.051 Da
Monoisotopic Mass
226.051 Da
Topological Polar Surface Area
47.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
214.000
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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