3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid - ≥97% , CAS No.1086375-44-1

CAS: 1086375-44-1 Cat. No.: D973265 Molecular Weight: 180.160

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(OC2=C(N1)N=CC=C2)C(=O)O
• IUPAC Name: 3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid
• InChIKey: UKEQICPGQJOSKO-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O3/c11-8(12)6-4-10-7-5(13-6)2-1-3-9-7/h1-3,6H,4H2,(H,9,10)(H,11,12)
• Molecular Weight: 180.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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: 180.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 180.053 Da
• Monoisotopic Mass: 180.053 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• 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