Ceftiofur HCl - ≥95% , CAS No.103980-44-5

CAS: 103980-44-5 Cat. No.: C129274 Molecular Weight: 560.02 EC Number: 600-507-2

GRADE & PURITY ≥95%

Synonyms

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo, monohydrochloride, (6R,7R) | Ceftiofur, HCl | Spectramast LC Sterile Suspension | DTXSID101034300 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Ceftiofur HCl is a hydrochloride of ceftiofur that is a broad spectrum cephalosporin.
A cephalosporin antibiotic resistant to beta-lactamase.

Specifications

Synonyms

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo, monohydrochloride, (6R, 7R) | Ceftiofur, HCl | Spectramast LC Sterile Suspension | DTXSID101034300 |

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Ceftiofur Hydrochloride is a cephalosporin antibiotic. The compound is a derivative of a third generation cephalosporin, Ceftiofur. Ceftiofur has been used in bovine studies and in antibiotic resistancy studies of Escherichia coli and Salmonella enterica.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196449
• Canonical Smiles: CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.Cl
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• InChIKey: KEQFDTJEEQKVLM-JUODUXDSSA-N
• INCHI: 1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
• Isomeric SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.Cl
• Molecular Weight: 560.02
• Reaxy-Rn: 38065090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38065090&ln=

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 Furoic acid and derivatives 1,3-thiazines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Thioesters Azetidines Carbothioic S-esters Isothioureas Thiohemiaminal derivatives Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Monocarboxylic acids and derivatives Dialkylthioethers Oxacyclic compounds Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Hydrochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Furoic acid or derivatives - Meta-thiazine - Azole - Beta-lactam - Furan - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Carbothioic s-ester - Carboxamide group - Azetidine - Isothiourea - Lactam - Thiocarboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Carboximidic acid - Carboximidic acid derivative - Dialkylthioether - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Hemithioaminal - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Carbonyl group - 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol, water (<1 mg/ml at 25 °C), DMSO (112 mg/ml at 25 °C), and ethanol (40 mg/ml at 25 °C).
• Molecular Weight: 560.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 559.006 Da
• Monoisotopic Mass: 559.006 Da
• Topological Polar Surface Area: 256.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 945.000
• 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

XLogP3