Desacetyl Cephapirin Sodium Salt , CAS No.104557-24-6

CAS: 104557-24-6 Cat. No.: D1253592 Molecular Weight: 404.42 PubChem CID: 71315606

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)[O-])CO.[Na+]
• IUPAC Name: sodium;(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: XYXWZYPKYXORJY-GBWFEORMSA-M
• INCHI: 1S/C15H15N3O5S2.Na/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9;/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23);/q;+1/p-1/t11-,14-;/m1./s1
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)[O-])CO.[Na+]
• PubChem CID: 71315606
• Molecular Weight: 404.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alkylarylthioethers 1,3-thiazines Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Carboxylic acid salts Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Sulfenyl compounds Thiohemiaminal derivatives Organic sodium salts Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - Alkylarylthioether - Meta-thiazine - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic alkali metal salt - Dialkylthioether - Thioether - Hemithioaminal - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Organosulfur compound - Primary alcohol - Organic sodium salt - Organic salt - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• 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: 403.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 403.027 Da
• Monoisotopic Mass: 403.027 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3