CAS No.6130-64-9,Procaine penicilline G hydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6130-64-9
Name:	Procaine penicilline G hydrate

Formula:	C₁₆H₁₈N₂O₄S^.C₁₃H₂₀N₂O₂^.H₂O
Molecular Weight:	588.72
Synonyms:	Duracillin (TN);Penicillin G procaine (USP);Duracillin;PENICILLIN G;Penicillin g procaine & dihydrostreptomycin sulphate suspension for inj.;
EINECS:	612-112-2
Density:	1.255-1.256
Melting Point:	106-110° (with decompn)
Boiling Point:	663.3 °C at 760 mmHg
Flash Point:	355 °C
Hazard Symbols:	Xn
Risk Codes:	42/43
Safety:	36
PSA:	201.30000
LogP:	3.10500

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Specification

The IUPAC name of Procaine penicilline G hydrate 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; hydrate. With the CAS registry number 6130-64-9, it is also named as 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-2alpha,5alpha,6beta))-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1) monohydrate; Abbocillin. The classification codes are Anti-Bacterial Agents, Anti-Infective Agents, Antibacterial, Drug / Therapeutic Agent and Human Data.

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: 588.26177; (17)MonoIsotopic Mass: 588.26177; (18)Topological Polar Surface Area: 169; (19)Heavy Atom Count: 41; (20)Complexity: 752.

When you are using this chemical, please be cautious about it as the following. It may cause sensitization by inhalation and skin contact. If you want to contact this product, you must wear suitable protective clothing.

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.O;
2. InChI: InChI=1/C16H18N2O4S.C13H20N2O2.H2O/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;1H2/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
dog	LDLo	subcutaneous	> 545mg/kg (545mg/kg)		Antibiotics and Chemotherapy Vol. 3, Pg. 421, 1953.
man	TDLo	intramuscular	4mg/kg (4mg/kg)	KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	JAMA, Journal of the American Medical Association. Vol. 147, Pg. 1139, 1951.
mouse	LD50	intramuscular	> 1gm/kg (1000mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 31, 1959.
mouse	LD50	intraperitoneal	146mg/kg (146mg/kg)		Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 306, 1970.
mouse	LD50	intravenous	119mg/kg (119mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 31, 1959.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)		Antibiotics Annual. Vol. 2, Pg. 133, 1954/1955.
mouse	LD50	subcutaneous	2300mg/kg (2300mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 1, Pg. 28, 1951.
rabbit	LD50	intravenous	70mg/kg (70mg/kg)		Antibiotics and Chemotherapy Vol. 5, Pg. 152, 1955.
rat	LD50	intravenous	97mg/kg (97mg/kg)		Antibiotics and Chemotherapy Vol. 5, Pg. 152, 1955.
rat	LD50	subcutaneous	> 6gm/kg (6000mg/kg)		Antibiotics and Chemotherapy Vol. 5, Pg. 152, 1955.