Mezlocillin Sodium - Moligand™, ≥97% , CAS No.42057-22-7

CAS: 42057-22-7 Cat. No.: M774483 Molecular Weight: 561.56 PubChem CID: 23685177

GRADE & PURITY Moligand™, ≥97%

Synonyms

BAY-f 1353 sodium | [2S-[2alpha,5alpha,6beta(S*)]]-3,3-Dimethyl-6-[[[[[3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinyl]Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid Monosodium Salt

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Mezlocillin sodium is a penicillin beta-lactam antibiotic used in the treatment of bacterial infections caused by susceptible, usually gram-positive, organisms

Specifications

Synonyms

BAY-f 1353 sodium | [2S-[2alpha, 5alpha, 6beta(S*)]]-3, 3-Dimethyl-6-[[[[[3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinyl]Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid Monosodium Salt

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528774686
• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]
• IUPAC Name: sodium;(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: GTGQRSIMEUWHPA-ZBJAFUORSA-M
• INCHI: 1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]
• PubChem CID: 23685177
• Molecular Weight: 561.56

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: Penams Sulfonylureas Benzene and substituted derivatives Imidazolidinones Thiazolidines Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids and derivatives Azetidines Isoureas Organic carbonic acids and derivatives Azacyclic compounds Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions Carbonyl compounds Organic sodium salts Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Penam - Sulfonylurea - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Beta-lactam - Imidazolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Isourea - Lactam - Carbonic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hemithioaminal - Thioether - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Organopnictogen compound - Organic sodium salt - Organic oxide - Organic salt - Organic nitrogen compound - Organic oxygen compound - 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: organic sodium salt

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

Chemical and Physical Properties

• Solubility: DMSO 100 mg/mL Water 100 mg/mL Ethanol <1 mg/mL
• Sensitivity: light sensitive
• Molecular Weight: 561.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 561.096 Da
• Monoisotopic Mass: 561.096 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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