methyl 2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxylate - ≥98% , CAS No.1188528-92-8

CAS: 1188528-92-8 Cat. No.: M963754 Molecular Weight: 194.18 PubChem CID: 57896765

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(N=C1)OCCN2
• IUPAC Name: methyl 2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxylate
• InChIKey: HZBYQHRSVPSNCP-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O3/c1-13-9(12)6-4-7-8(11-5-6)14-3-2-10-7/h4-5,10H,2-3H2,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(N=C1)OCCN2
• PubChem CID: 57896765
• Molecular Weight: 194.18

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: Secondary alkylarylamines Alkyl aryl ethers Methyl esters Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 194.190 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.069 Da
• Monoisotopic Mass: 194.069 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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