Desmethyl piroxicam - ≥95% , CAS No.65897-46-3

CAS: 65897-46-3 Cat. No.: D1344898 Molecular Weight: 317.32 EC Number: 641-752-5 PubChem CID: 54719424

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(NS2(=O)=O)C(=O)NC3=CC=CC=N3)O
• IUPAC Name: 4-hydroxy-1,1-dioxo-N-pyridin-2-yl-2H-1λ6,2-benzothiazine-3-carboxamide
• InChIKey: XRXYFCIBSPQECM-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O4S/c18-13-9-5-1-2-6-10(9)22(20,21)17-12(13)14(19)16-11-7-3-4-8-15-11/h1-8,17-18H,(H,15,16,19)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(NS2(=O)=O)C(=O)NC3=CC=CC=N3)O
• PubChem CID: 54719424
• Molecular Weight: 317.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Alpha amino acids and derivatives N-arylamides Pyridines and derivatives Organosulfonamides Imidolactams Benzenoids 1,2-thiazines Vinylogous acids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzothiazine - N-arylamide - Ortho-thiazine - Pyridine - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 317.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 317.047 Da
• Monoisotopic Mass: 317.047 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 581.000
• 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