Staphcillin - ≥95% , CAS No.7246-14-2

CAS: 7246-14-2 Cat. No.: S986523 Molecular Weight: 420.4 EC Number: 110-845-8 PubChem CID: 23678596

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]
• IUPAC Name: sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
• InChIKey: NRZPASQBOYNGHR-HWROMZCQSA-M
• INCHI: 1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]
• Alternate CAS: 7246-14-2,132-92-3,61-32-5 (Parent)
• PubChem CID: 23678596
• MeSH Entry Terms: Dimethoxyphenyl Penicillin;Methicillin;Methicillin Hydrate, Monosodium Salt;Methicillin Monohydrate, Monosodium Salt;Methicillin Sodium;Meticillin;Metin;Penicillin, Dimethoxyphenyl;Staphcillin
• Molecular Weight: 420.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives Dimethoxybenzenes Benzamides Benzoyl derivatives Anisoles Phenoxy compounds Alkyl aryl ethers Tertiary carboxylic acid amides Thiazolidines Azetidines Carboxylic acid salts Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Thiohemiaminal derivatives Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Phenol ether - Penam - Phenoxy compound - Benzoyl - Anisole - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Thiazolidine - Beta-lactam - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid salt - Lactam - Secondary carboxylic acid amide - Thioether - Hemithioaminal - Dialkylthioether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Ether - Carboxylic acid - Organic alkali metal salt - Organic salt - Organic oxygen compound - Carbonyl group - Organic sodium salt - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 420.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 420.097 Da
• Monoisotopic Mass: 420.097 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 606.000
• 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: 3

XLogP3