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61-33-6

61-33-6 structural image
Product Name: Penicillin G
Formula: C16H18N2O4S
Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;Benzylpenicillin
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form AMORPHOUS WHITE POWDER
Melting Point 214-217 °C
Solubility Slightly soluble (210 mg/L)
Density MP 106-110 °C (WITH DECOMPOSITION); DENSITY 1.255-1.256; AQ SOLN ARE DEXTROROTATORY; SOLUBILITIES @ 28 °C: 6.8 MG/ML IN WATER, GREATER THAN 20 MG/ML IN METHANOL, 0.075 MG/ML IN BENZENE, 1.05 IN TOLUENE /PENICILLIN G PROCAINE/
LogP 1.83
Stability/Shelf Life Solutions of the drugs retain substantially full potency for several days when stored @ a temp less than 15 °C, but are rapidly inactivated in the presence of acids, alkali hydroxides, glycerin, or oxidizing agents. /Penicillin G potassium or sodium/
Optical Rotation SPECIFIC OPTICAL ROTATION: +269 DEG @ 20 °C/D (METHANOL SOLN 50 ML, PREPD FROM 350 MG BENZYLPENICILLIN SODIUM)
pH Saturated aqueous solution: 5-7.5 /Penicillin G procaine/
Ionization Efficiency Positive
Dissociation Constants 2.72
Collision Cross Section 176.6 Ų [M+H]+ [CCS Type: TW, Method: calibrated with Waters Major Mix]
Other Experimental Properties DENSITY 1.41; SPECIFIC OPTICAL ROTATION: +301 DEG @ 24.8 °C/D (2%); VERY SOL IN WATER, ISOTONIC NACL SOLN, GLUCOSE SOLN; SOL IN ALCOHOL, GLYCEROL; PRACTICALLY INSOL IN ACETONE, ETHER, CHLOROFORM, ETHYL & AMYL ACETATE; INSOL IN FIXED OILS & IN LIQUID PETROLATUM /PENICILLIN G SODIUM/

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H317:Sensitisation, Skin
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P272:Contaminated work clothing should not be allowed out of the workplace.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P333+P313:IF SKIN irritation or rash occurs: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 334.4 g/mol
XLogP3 1.8
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 4
Exact Mass 334.09872823 g/mol
Monoisotopic Mass 334.09872823 g/mol
Topological Polar Surface Area 112 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 530
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Benzylpenicillin is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).

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