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2-Ethyl-3-methyl-quinoline-4-carboxylic acid - 95%, high purity , CAS No.74960-58-0
Basic Description
Synonyms
2-Ethyl-3-methyl-quinoline-4-carboxylic acid | 74960-58-0 | 2-ethyl-3-methylquinoline-4-carboxylic acid | MFCD02231996 | BAS 02538173 | Enamine_005744 | Oprea1_406990 | Oprea1_771963 | MLS000523329 | SCHEMBL3234894 | CHEMBL1329838 | DTXSID90357717 | HMS1410F02 | HMS2416F04 | AKOS000
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinoline carboxylic acids
Intermediate Tree Nodes
Not available
Direct Parent
Quinoline carboxylic acids
Alternative Parents
Pyridinecarboxylic acids Methylpyridines Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinoline-4-carboxylic acid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-ethyl-3-methylquinoline-4-carboxylic acid
INCHI
InChI=1S/C13H13NO2/c1-3-10-8(2)12(13(15)16)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
DWQIFUQLSDIOAR-UHFFFAOYSA-N
Smiles
CCC1=NC2=CC=CC=C2C(=C1C)C(=O)O
Isomeric SMILES
CCC1=NC2=CC=CC=C2C(=C1C)C(=O)O
Molecular Weight
215.3
Reaxy-Rn
175515
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=175515&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
215.250 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
215.095 Da
Monoisotopic Mass
215.095 Da
Topological Polar Surface Area
50.200 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
267.000
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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