Methyl 1-Benzyl-2-oxo-1，2，3，4-tetrahydropyridine-5-carboxylate - ≥95% , CAS No.156779-10-1

CAS: 156779-10-1 Cat. No.: M691773 Molecular Weight: 245.27 PubChem CID: 10243590

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN(C(=O)CC1)CC2=CC=CC=C2
• IUPAC Name: methyl 1-benzyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• InChIKey: MDGYQYIBDUHPHC-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO3/c1-18-14(17)12-7-8-13(16)15(10-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• Isomeric SMILES: COC(=O)C1=CN(C(=O)CC1)CC2=CC=CC=C2
• PubChem CID: 10243590
• Molecular Weight: 245.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydropyridines
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Methyl esters Enoate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetrahydropyridine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Lactam - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen 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: 245.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 245.105 Da
• Monoisotopic Mass: 245.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 356.000
• 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