1-(3-Methoxy-benzyl)-piperidine-2-carboxylic acid - ≥97% , CAS No.187994-08-7

CAS: 187994-08-7 Cat. No.: M1062624 Molecular Weight: 249.31 PubChem CID: 3297083

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)CN2CCCCC2C(=O)O
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
• InChIKey: FSNSOIRVTRIDGK-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO3/c1-18-12-6-4-5-11(9-12)10-15-8-3-2-7-13(15)14(16)17/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)
• Isomeric SMILES: COC1=CC=CC(=C1)CN2CCCCC2C(=O)O
• PubChem CID: 3297083
• Molecular Weight: 249.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Alpha amino acids Piperidinecarboxylic acids Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Alpha-amino acid - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 249.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 249.136 Da
• Monoisotopic Mass: 249.136 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 282.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1