Cefazedone Sodium - ≥95% , CAS No.63521-15-3

CAS: 63521-15-3 Cat. No.: C1249148 EC Number: 264-293-9 PubChem CID: 23673603

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: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)[O-].[Na+]
• IUPAC Name: sodium;(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: KPHCAENKLGZHCB-VQZRABBESA-M
• INCHI: 1S/C18H15Cl2N5O5S3.Na/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24;/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30);/q;+1/p-1/t12-,16-;/m1./s1
• Isomeric SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)[O-].[Na+]
• Alternate CAS: 63521-15-3,56187-47-4 (Parent)
• PubChem CID: 23673603
• MeSH Entry Terms: 7-(2-(3,5-dichloro-4-oxo-1- pyridyl)acetamido)-3-(5-methyl-1,3,4-thiadiazol- 2-ylthiomethyl)-3-cephem-4-carboxylic acid;cefazedone;cefazedone sodium;cefazedone, monosodium salt;EMD 30 087;EMD30087;Refosporen;Refosporin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cephems Polyhalopyridines Alkylarylthioethers Dihydropyridines 1,3-thiazines Aryl chlorides Vinylogous amides Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Cyclic ketones Thiohemiaminal derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Dialkylthioethers Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organochlorides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Aryl thioether - Polyhalopyridine - Dihydropyridine - Alkylarylthioether - Meta-thiazine - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Azole - Beta-lactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiadiazole - Vinylogous amide - Carboxamide group - Lactam - Cyclic ketone - Azetidine - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic alkali metal salt - Organic metal halide - Sulfenyl compound - Thioether - Hemithioaminal - Organic oxygen compound - Organic zwitterion - Carbonyl group - Organic sodium salt - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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: 570.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 568.943 Da
• Monoisotopic Mass: 568.943 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 990.000
• 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

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