CAS No.54-35-3,Procaine penicillin G Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54-35-3
Name:	Procaine penicillin G
Article Data:	3

Formula:	C₁₆H₁₈N₂O₄S^.C₁₃H₂₀N₂O₂
Molecular Weight:	570.71
Synonyms:	Jenacillin O;Vitablend;Depocillin;Retardillin;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(phenylacetyl)- amino]- (2S,5R,6R)-,compounds,compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1);Hydracillin;Duphapen;Hostacillin;Benzylpenicillin Procaine;procaine penicillin;Fortified Procaine Penicillin G;
EINECS:	200-205-7
Density:	1.1335 (rough estimate)
Melting Point:	129-130 °C
Boiling Point:	663.3 °C at 760 mmHg
Flash Point:	355 °C
Appearance:	A White CRYSTALLINE powder
PSA:	167.57000
LogP:	3.53820

Synthetic route

: 113-98-4
Penicillin G potassium

: 59-46-1
Procaine

: 54-35-3
penicillin G procaine

Conditions

Conditions	Yield
With nipasol; Plasdone C-30; rongalite; sodium citrate; methyl 4-hydroxylbenzoate; lecithin; carboxymethylcellulose In water for 1h;

: 54-35-3
penicillin G procaine

A: 52-67-5
3,3-dimethyl-D-cysteine

B: 5663-61-6
phenylacetylaminoacetaldehyde

C: benzylpenaldic acid

Conditions

Conditions	Yield
Product distribution; Rate constant; Irradiation; multistep reaction, radiolytic degradation;

...Expand

Raw Materials

113-98-4

59-46-1

Total:127 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Penicillin G Procaine is 2-diethylaminoethyl 4-aminobenzoate; (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. With the CAS registry number 54-35-3, it is also named as Benzilpenillina procainica; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((2-phenylacetyl)amino)- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1). The product's categories is pharmaceutical intermediates. Penicillin G Procaine is as same as Penicillin G which is usually used in less serious infections, and also used for Streptococcus pneumonia, meningitis and syphilis, etc.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -2.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Enthalpy of Vaporization: 102.51 kJ/mol; (13)Vapour Pressure: 1.69E-18 mmHg at 25°C; (14)Rotatable Bond Count: 11; (15)Tautomer Count: 12; (16)Exact Mass: 570.251206; (17)MonoIsotopic Mass: 570.251206; (18)Topological Polar Surface Area: 168; (19)Heavy Atom Count: 40.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]3SC2(C)C.O=C(OCCN(CC)CC)c1ccc(N)cc1;
2. InChI: InChI=1/C16H18N2O4S.C13H20N2O2/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;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1.

The following is the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	intramuscular	1194mg/kg (1194mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
guinea pig	LD50	intraperitoneal	518mg/kg (518mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
mouse	LD50	intramuscular	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
mouse	LD50	intraperitoneal	371mg/kg (371mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
mouse	LDLo	subcutaneous	4gm/kg (4000mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 55, Pg. 23, 1959.
rat	LD50	intramuscular	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
rat	LD50	intraperitoneal	420mg/kg (420mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.
rat	LD50	oral	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Antibiotics Annual. Vol. 3, Pg. 534, 1955/1956.