5-Methyl-2-(pyrrolidin-1-yl)benzoic acid - ≥98% , CAS No.689142-42-5

CAS: 689142-42-5 Cat. No.: M1294677 Molecular Weight: 205.25 PubChem CID: 54593994

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CCCC2)C(=O)O
• IUPAC Name: 5-methyl-2-pyrrolidin-1-ylbenzoic acid
• InChIKey: RZFSNMBESKENTH-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c1-9-4-5-11(10(8-9)12(14)15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• Isomeric SMILES: CC1=CC(=C(C=C1)N2CCCC2)C(=O)O
• PubChem CID: 54593994
• Molecular Weight: 205.25

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: Aminobenzoic acids and derivatives Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 1-carboxy-2-haloaromatic compounds Heterocyclic fatty acids Vinylogous amides Pyrroles Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - 1-carboxy-2-haloaromatic compound - Tertiary aliphatic/aromatic amine - Benzoyl - Heterocyclic fatty acid - Fatty acyl - Fatty acid - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Pyrrole - Amino acid - Tertiary amine - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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: 205.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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