Cefadroxil hydrate - Moligand™, 2mM in DMSO , CAS No.66592-87-8

CAS: 66592-87-8 Cat. No.: C425350 Peso molecular: 381.4 Número EC: 629-747-6

GRADE & PURITY Moligand™, 2mM in DMSO

Synonyms

HY-B1190A | AS-75209 | BL-S 578 | CEFADROXIL MONOHYDRATE [EP MONOGRAPH] | (6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1) | Cefadroxil (hydrate) | CCG-268421 | CHE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Cefadroxil(BL-S 578 hydrate) is a broad-spectrum antibiotic of the cephalosporin type, effective in Gram-positive and Gram-negative bacterial infections.

Specifications

Sinónimos

HY-B1190A | AS-75209 | BL-S 578 | CEFADROXIL MONOHYDRATE [EP MONOGRAPH] | (6R, 7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1) | Cefadroxil (hydrate) | CCG-268421 | CHE

Especificaciones y pureza

Moligand™, 2mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
• InChIKey: NBFNMSULHIODTC-CYJZLJNKSA-N
• INCHI: 1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1
• Isómeros SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O
• Peso molecular: 381.4
• Reaxy-Rn: 17835835
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17835835&ln=

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 Alpha amino acid amides Phenylacetamides 1-hydroxy-2-unsubstituted benzenoids Aralkylamines 1,3-thiazines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Meta-thiazine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Azetidine - Carboxamide group - Hemithioaminal - Thioether - Azacycle - Dialkylthioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic oxygen compound - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - 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: hydrate

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

• Peso molecular: 381.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 381.099 Da
• Monoisotopic Mass: 381.099 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Referencias

1. Ali Shujat, Perveen Samina, Ali Mumtaz, Shah Muhammad Raza, Khan Ezzat, Sharma Arumugam Selva, Li Huanhuan, Chen Quansheng.  (2019)  Nano-conjugates of Cefadroxil as Efficient Antibacterial Agent Against Staphylococcus aureus ATCC 11632.  JOURNAL OF CLUSTER SCIENCE,  31  (4): (811-821).  [PMID:] [10.1007/s10876-019-01688-4]