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Methyl 4-chloro-8-methylquinoline-2-carboxylate - 98%, high purity , CAS No.1020101-33-0
Basic Description
Synonyms
METHYL 4-CHLORO-8-METHYLQUINOLINE-2-CARBOXYLATE | 1020101-33-0 | methyl4-chloro-8-methylquinoline-2-carboxylate | SCHEMBL3281565 | DTXSID90675105 | VQB10133 | MFCD12913953 | AKOS012682843 | SB69115 | BS-19152 | CS-0212225 | A896968 | 2-Quinolinecarboxylic acid, 4-chloro-8-methyl
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Haloquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Chloroquinolines
Alternative Parents
Pyridinecarboxylic acids Benzenoids Aryl chlorides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
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 4-chloro-8-methylquinoline-2-carboxylate
INCHI
InChI=1S/C12H10ClNO2/c1-7-4-3-5-8-9(13)6-10(12(15)16-2)14-11(7)8/h3-6H,1-2H3
InChIKey
FFRCXTXPLHQRFN-UHFFFAOYSA-N
Smiles
CC1=C2C(=CC=C1)C(=CC(=N2)C(=O)OC)Cl
Isomeric SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C(=O)OC)Cl
Molecular Weight
235.7
Reaxy-Rn
45786119
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45786119&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
235.660 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
235.04 Da
Monoisotopic Mass
235.04 Da
Topological Polar Surface Area
39.200 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
272.000
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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