methyl 4-amino-1-benzylpiperidine-4-carboxylate - ≥97% , CAS No.57611-57-1

CAS: 57611-57-1 Cat. No.: M680353 Molecular Weight: 248.32 EC Number: 839-468-3 PubChem CID: 3044632

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N
• IUPAC Name: methyl 4-amino-1-benzylpiperidine-4-carboxylate
• InChIKey: GRSLQEBUAGDFDU-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2/c1-18-13(17)14(15)7-9-16(10-8-14)11-12-5-3-2-4-6-12/h2-6H,7-11,15H2,1H3
• Isomeric SMILES: COC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N
• PubChem CID: 3044632
• Molecular Weight: 248.32

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 and derivatives Piperidinecarboxylic acids Phenylmethylamines Benzylamines Aralkylamines Aminopiperidines Methyl esters Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Phenylmethylamine - Benzylamine - 4-aminopiperidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 248.320 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 280.000
• 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