Cefquinome Sulfate - analytical standard , CAS No.118443-89-3

CAS: 118443-89-3 Cat. No.: C132213 Fórmula: C₂₃H₂₆N₆O₉S₃ Peso molecular: 626.68 Beilstein Registry Number: 11333438 Número EC: 800-041-1

GRADE & PURITY Analytical standard

Synonyms

Quinolinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-5,6,7,8-tetrahydro-, hydroxide, inner salt, (6R-(6alpha,7beta(Z)))-, sulfate (1:1) | Cefquinome sulphate | AKOS025310170

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Quinolinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-5,6,7,8-tetrahydro-, hydroxide, inner salt, (6R-(6alpha,7beta(Z)))-, sulfate (1:1) | Cefquinome sulphate | AKOS025310170

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

528774084

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528774084

Sonrisas canónicas

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-].OS(=O)(=O)O

IUPAC Name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;sulfuric acid

InChIKey

KYOHRXSGUROPGY-OFNLCGNNSA-N

INCHI

1S/C23H24N6O5S2.H2O4S/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28;1-5(2,3)4/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33);(H2,1,2,3,4)/b27-16-;/t17-,21-;/m1./s1

Isómeros SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-].OS(=O)(=O)O

Número ONU

UN 3077

Grupo de embalaje

III

Peso molecular

626.68

Beilstein

11333438

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Hydroquinolines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Pyridinium derivatives 1,3-thiazines Organic sulfuric acids Heteroaromatic compounds Tertiary carboxylic acid amides Carboxylic acid salts Azetidines Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Thiohemiaminal derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Tetrahydroquinoline - 2,4-disubstituted 1,3-thiazole - Sulfuric acid - Meta-thiazine - 1,3-thiazol-2-amine - Pyridine - Pyridinium - Organic sulfuric acid or derivatives - Heteroaromatic compound - Azole - Thiazole - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid salt - Carboxamide group - Azetidine - Amino acid or derivatives - Amino acid - Azacycle - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic zwitterion - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: DMSO (Slightly), Methanol (Sparingly)
• Peso molecular: 626.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 626.092 Da
• Monoisotopic Mass: 626.092 Da
• Topological Polar Surface Area: 290.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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