Diethyl 6-amino-1-(benzoylamino)-2-oxo-1,2-dihydro-3,5-pyridinedicarboxylate , CAS No.146255-43-8

CAS: 146255-43-8 Cat. No.: D1277181 Molecular Weight: 373.36 PubChem CID: 1474102

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(N(C1=O)NC(=O)C2=CC=CC=C2)N)C(=O)OCC
• IUPAC Name: diethyl 2-amino-1-benzamido-6-oxopyridine-3,5-dicarboxylate
• InChIKey: VGWYGRHIWJZOJI-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O6/c1-3-26-17(24)12-10-13(18(25)27-4-2)16(23)21(14(12)19)20-15(22)11-8-6-5-7-9-11/h5-10H,3-4,19H2,1-2H3,(H,20,22)
• Isomeric SMILES: CCOC(=O)C1=CC(=C(N(C1=O)NC(=O)C2=CC=CC=C2)N)C(=O)OCC
• PubChem CID: 1474102
• Molecular Weight: 373.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Benzoic acids and derivatives Dihydropyridinecarboxylic acids and derivatives Benzoyl derivatives Aminopyridines and derivatives Pyridinones Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Lactams Azacyclic compounds Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Pyridine carboxylic acid - Dihydropyridinecarboxylic acid derivative - Benzoyl - Aminopyridine - Pyridinone - Dihydropyridine - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 373.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 373.127 Da
• Monoisotopic Mass: 373.127 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 691.000
• 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