Cefathiamidine - ≥97% , CAS No.33075-00-2

CAS: 33075-00-2 Cat. No.: C347480 Molecular Weight: 472.58

GRADE & PURITY ≥97%

Synonyms

D81831 | 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6R-trans)- | 3-Chloromethylacetophenone | (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

D81831 | 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6R-trans)- | 3-Chloromethylacetophenone | (6R, 7R)-3-(acetyloxymethyl)-7-[[2-[N, N'-di

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767982
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767982
• Canonical Smiles: CC(C)NC(=NC(C)C)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: JYXACOFERDBGGQ-RHSMWYFYSA-N
• INCHI: 1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1
• Isomeric SMILES: CC(C)NC(=NC(C)C)SCC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
• Molecular Weight: 472.58
• Reaxy-Rn: 21460017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21460017&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephalosporin 3'-esters

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-esters
• Alternative Parents: N-acyl-alpha amino acids and derivatives 1,3-thiazines Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Isothioureas Azetidines Carboxylic acid esters Thiohemiaminal derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylthioethers Carboxylic acids Carboximidamides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid ester - Isothiourea - Secondary carboxylic acid amide - Carboximidamide - Hemithioaminal - Thioether - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.
• 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)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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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

• Melt Point(°C): 164-170° C
• Molecular Weight: 472.600 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 472.145 Da
• Monoisotopic Mass: 472.145 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 811.000
• 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: 1