Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate - ≥97% , CAS No.59686-39-4

CAS: 59686-39-4 Cat. No.: E1343986 Molecular Weight: 267.75 PubChem CID: 2776841

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C=C(C=C1Cl)C)N2CCCC2
• IUPAC Name: ethyl 2-chloro-4-methyl-6-pyrrolidin-1-ylbenzoate
• InChIKey: MVVDFWZSLCYOPG-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClNO2/c1-3-18-14(17)13-11(15)8-10(2)9-12(13)16-6-4-5-7-16/h8-9H,3-7H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C=C(C=C1Cl)C)N2CCCC2
• PubChem CID: 2776841
• Molecular Weight: 267.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: 2-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Aminotoluenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Chlorobenzenes Aryl chlorides Vinylogous halides Pyrroles Vinylogous amides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrrole - Vinylogous halide - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organohalogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon 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: 267.750 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 267.103 Da
• Monoisotopic Mass: 267.103 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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