Sulbactam Pivoxil - ≥99% , CAS No.69388-79-0

CAS: 69388-79-0 Cat. No.: S332767 Molecular Weight: 347.38 PubChem CID: 9997821

GRADE & PURITY ≥99%

Synonyms

(Pivaloyloxy)methyl Penicillanate S,S-Dioxide | CP 47904 | Hydroxymethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate pivalate (ester), 4,4-dioxide | 2X0WTA96KX | D03706 | (2S,5R)-(Pivaloyloxy)methyl3,3-dimethyl-7-oxo-4-thia-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Sulbactam Pivoxil is a precursor for the semi-synthetic β-lactamase inhibitor sulbactam .

Specifications

Synonyms

(Pivaloyloxy)methyl Penicillanate S, S-Dioxide | CP 47904 | Hydroxymethyl (2S, 5R)-3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate pivalate (ester), 4, 4-dioxide | 2X0WTA96KX | D03706 | (2S, 5R)-(Pivaloyloxy)methyl3, 3-dimethyl-7-oxo-4-thia-

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Pubchem Sid: 504765188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765188
• Canonical Smiles: CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: OHPVYKXTRACOSQ-ZJUUUORDSA-N
• INCHI: 1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C
• PubChem CID: 9997821
• Molecular Weight: 347.38

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Penams Acylals Dicarboxylic acids and derivatives Thiazolidines Tertiary carboxylic acid amides Sulfones Azetidines Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Penam - Acylal - Dicarboxylic acid or derivatives - Beta-lactam - Sulfone - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Carboxylic acid ester - Lactam - Acetal - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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)

Rattus norvegicus (775804 Activities)

Explore this target

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 chloroform, DMSO, and methanol.
• Refractive Index: n20D1.54 (Predicted)
• Boil Point(°C): ~537.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 104-106° C
• Molecular Weight: 347.390 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 347.104 Da
• Monoisotopic Mass: 347.104 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 654.000
• 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