potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Basic Information

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CAS Number

113-98-4

Molecular Formula

C16H17KN2O4S

Molecular Weight

372.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

217°C(dec.)

Boiling Point

663.3 °C at 760 mmHg

Density

1.4200

Water Solubility

Soluble in water (100 mg/ml), methanol, ethanol (sparingly), and alcohol. Insoluble in chloroform.

Flash Point

663.3 °C at 760 mmHg

Solubility

H2O: 100 mg/mL

Refractive Index

294 ° (C=1, H2O)

Vapor Pressure

No data available

Specific Rotation

D22 +285° (c = 0.748 in water)

SMILES

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CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[K+]

InChI

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

InChIKey

IYNDLOXRXUOGIU-LQDWTQKMSA-M

LogP

-0.14510

Complexity

536

Safety Information

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GHS Hazard Pictograms

H317

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

benzylpenicilline potassique
Penicillin G potassium salt, VETRANAL(TM), analytical standard
Potassium benzylpenicillin G
61-33-6 (FREE ACID)
Liquapen
HMS1920F12
Van-Pen-G
PENTIDS'400
R-Pen
Q27089370
BENZYLPENICILLINUM KALICUM [WHO-IP LATIN]
BUFFERED PENICILLIN G POTASSIUM
VL775ZTH4C
PENICILLIN G POTASSIUM (USP-RS)
SK-Penicillin G
Solu-Pen
BENZYLPENICILLIN POTASSIUM (MART.)
Forpen
Pfizerpen
IYNDLOXRXUOGIU-LQDWTQKMSA-M
113-98-4
PENICILLIN G POTASSIUM [ORANGE BOOK]
PENTIDS'250
Penisem
MLS001076462
NSC131815
Benzylpenicillinic acid potassium salt
BENZYLPENICILLIN POTASSIUM (EP MONOGRAPH)
Potassium salt of benzylpenicillin
CHEBI:7963
HMS2091N12

MDL Number

MFCD00036193

Customs Code

2941109900

FAQ

What is potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4)?

Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4) is a pharmaceutical compound used in the synthesis of antibiotics. It contains a complex bicyclic structure with a thia-azabicyclo ring, a phenylacetamido group, and a carboxylate functional group. The compound is known for its ability to inhibit bacterial cell wall synthesis, making it relevant in antimicrobial research and drug development.

What are the main uses of potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4)?

This compound is primarily used in the pharmaceutical industry as an intermediate in the production of cephalosporin antibiotics. It plays a crucial role in the development of broad-spectrum antimicrobial agents. Additionally, it is utilized in research settings for studying antibiotic mechanisms and in the synthesis of related medicinal compounds.

Is potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4) safe?

Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4) is generally considered safe when handled properly in controlled environments. However, it should be used with appropriate safety measures, including gloves and goggles, to prevent skin and eye contact. It is important to follow safety protocols to ensure safe handling and disposal in chemical laboratories.

How should potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 113-98-4) be stored?

This compound should be stored in a cool, dry, and dark place, ideally at temperatures below 25°C. It is recommended to keep it in a sealed container to prevent moisture exposure. Avoid prolonged exposure to light and ensure proper ventilation to maintain stability and safety during storage.