3-Methyl-4-piperidin-1-ylbenzoic acid - ≥98% , CAS No.944895-26-5

CAS: 944895-26-5 Cat. No.: M953560 Molecular Weight: 219.280

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C(=O)O)N2CCCCC2
• IUPAC Name: 3-methyl-4-piperidin-1-ylbenzoic acid
• InChIKey: OBIBPSIFDLNTBF-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO2/c1-10-9-11(13(15)16)5-6-12(10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• Molecular Weight: 219.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Aminobenzoic acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 219.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.126 Da
• Monoisotopic Mass: 219.126 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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