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Methyl 4-hydroxy-7,8-dimethylquinoline-2-carboxylate - 98%, high purity , CAS No.52979-32-5
Basic Description
Synonyms
Methyl 4-hydroxy-7,8-dimethylquinoline-2-carboxylate | 52979-32-5 | methyl 7,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate | METHYL4-HYDROXY-7,8-DIMETHYLQUINOLINE-2-CARBOXYLATE | DTXSID00674801 | CCA97932 | MFCD11504931 | AKOS012682754 | AKOS015856376 | SB68611 | BS-23623 | CS-0
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Hydroquinolones
Alternative Parents
Hydroquinolines Pyridinecarboxylic acids Benzenoids Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Vinylogous amide - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
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
methyl 7,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate
INCHI
InChI=1S/C13H13NO3/c1-7-4-5-9-11(15)6-10(13(16)17-3)14-12(9)8(7)2/h4-6H,1-3H3,(H,14,15)
InChIKey
UFHWJOTXZOPDAV-UHFFFAOYSA-N
Smiles
CC1=C(C2=C(C=C1)C(=O)C=C(N2)C(=O)OC)C
Isomeric SMILES
CC1=C(C2=C(C=C1)C(=O)C=C(N2)C(=O)OC)C
Molecular Weight
231.2
Reaxy-Rn
408501
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=408501&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
231.250 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
231.09 Da
Monoisotopic Mass
231.09 Da
Topological Polar Surface Area
55.400 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
375.000
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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