Penicillin G potassium salt - ≥98% , CAS No.113-98-4

CAS: 113-98-4 Cat. No.: P102194 Molecular Weight: 372.48 Beilstein Registry Number: 3832841 EC Number: 204-038-0

GRADE & PURITY ≥98%

Synonyms

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, monopotassium salt, (2S-(2alpha,5alpha,6beta))- | Hexacol Amaranth B Extra | Hipercilina | Monopen | MLS001076462 | Penicillin G Potassium in Plastic Contain

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3, 3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, monopotassium salt, (2S-(2alpha, 5alpha, 6beta))- | Hexacol Amaranth B Extra | Hipercilina | Monopen | MLS001076462 | Penicillin G Potassium in Plastic Contain

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Penicillin G potassium is a fast-acting antibiotic; used to treat bacterial infections that affect the blood, heart, lungs, joints, and genital areas.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[K+]
• IUPAC Name: potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: IYNDLOXRXUOGIU-LQDWTQKMSA-M
• INCHI: 1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[K+]
• WGK Germany: 2
• RTECS: XH9700000
• Alternate CAS: 61-33-6
• Molecular Weight: 372.48
• Beilstein: 3832841
• Reaxy-Rn: 1090917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1090917&ln=

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 Phenylacetamides Thiazolidines Tertiary carboxylic acid amides Azetidines Secondary carboxylic acid amides Carboxylic acid salts Azacyclic compounds Thiohemiaminal derivatives Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Organic oxides Organic potassium salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Phenylacetamide - Penam - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Carboxylic acid salt - Lactam - Secondary carboxylic acid amide - Dialkylthioether - Organoheterocyclic compound - Hemithioaminal - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic alkali metal salt - Thioether - Organic oxide - Organic zwitterion - Organic oxygen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic potassium salt - Organic nitrogen 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: organic potassium 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

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

FPR1 Tchem Formyl peptide receptor 1 (1372 Activities)

Discover Target: FPR1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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

Escherichia coli (133304 Activities)

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

Bacillus subtilis (32866 Activities)

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

Priestia megaterium (1154 Activities)

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

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

• Solubility: Soluble in water (100 mg/ml), methanol, ethanol (sparingly), and alcohol. Insoluble in chloroform.
• Sensitivity: Moisture sensitive
• Specific Rotation[α]: 294° (C=1,H2O)
• Melt Point(°C): 217 °C
• Molecular Weight: 372.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 372.055 Da
• Monoisotopic Mass: 372.055 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 536.000
• 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

References

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