N-(2,6-Dimethylphenyl)piperidine-2-carboxamide - ≥98%(HPLC)(T) , CAS No.15883-20-2

CAS: 15883-20-2 Cat. No.: N158937 Molecular Weight: 232.33 EC Number: 605-165-8

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

AKOS015902693 | BUPIVACAINE HYDROCHLORIDE IMPURITY B [EP IMPURITY] | FT-0649312 | NF8RN1V7VM | AC-2123 | SCHEMBL3261012 | AKOS000188838 | 2 inverted exclamation mark ,6 inverted exclamation mark -pipecolylxylidine | 2',6'-PIPECOLOXYLIDIDE, (+/-)- | Debuty

Storage

Room temperature

Shipped In

Normal

Overview

General description

Bupivacaine Related Compound B is formed in the liver during oxidative dealkylation of bupivacaine hydrochloride and is the main metabolite of bupivacaine. It is a local anesthetic agent that can cross biological membranes due to its lipid-soluble nature.

Specifications

Synonyms

AKOS015902693 | BUPIVACAINE HYDROCHLORIDE IMPURITY B [EP IMPURITY] | FT-0649312 | NF8RN1V7VM | AC-2123 | SCHEMBL3261012 | AKOS000188838 | 2 inverted exclamation mark , 6 inverted exclamation mark -pipecolylxylidine | 2', 6'-PIPECOLOXYLIDIDE, (+/-)- | Debuty

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488187525
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187525
• Canonical Smiles: CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2
• IUPAC Name: N-(2,6-dimethylphenyl)piperidine-2-carboxamide
• InChIKey: SILRCGDPZGQJOQ-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2
• RTECS: TM6076000
• Alternate CAS: 15883-20-2
• MeSH Entry Terms: 2',6'-pipecoloxylidide;2',6'-pipecoloxylidide, (+)-isomer;2',6'-pipecoloxylidide, (-)-isomer;2',6'-pipecoloxylidide, (R)-isomer;2',6'-pipecoloxylidide, 14C-labeled;2',6'-pipecoloxylidide, monoacetate, (R)-isomer;desbutylbupivacaine;pipecolylxylidine-2',6'
• Molecular Weight: 232.33
• Reaxy-Rn: 206391
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=206391&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Piperidinecarboxamides Anilides m-Xylenes N-arylamides Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - 2-piperidinecarboxamide - Piperidinecarboxamide - Anilide - M-xylene - Xylene - N-arylamide - Monocyclic benzene moiety - Piperidine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

• Melt Point(°C): 116 °C
• Molecular Weight: 232.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 232.158 Da
• Monoisotopic Mass: 232.158 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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