(S)-methyl 2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate - ≥95% , CAS No.1402597-30-1

CAS: 1402597-30-1 Cat. No.: S1276275 PubChem CID: 70854636

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC2=CC=CC=C2C(=C1C(C(=O)OC)O)Cl
• IUPAC Name: methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate
• InChIKey: JCHJRFINNAOOGF-LBPRGKRZSA-N
• INCHI: 1S/C13H12ClNO3/c1-7-10(12(16)13(17)18-2)11(14)8-5-3-4-6-9(8)15-7/h3-6,12,16H,1-2H3/t12-/m0/s1
• Isomeric SMILES: CC1=NC2=CC=CC=C2C(=C1[C@@H](C(=O)OC)O)Cl
• PubChem CID: 70854636

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Methylpyridines Benzenoids Aryl chlorides Methyl esters Heteroaromatic compounds Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Methylpyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Aromatic alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 265.690 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 265.051 Da
• Monoisotopic Mass: 265.051 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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