CAS No.61-72-3,CLOXACILLIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61-72-3
Name:	CLOXACILLIN

Formula:	C₁₉H₁₈ClN₃O₅S
Molecular Weight:	435.888
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-(8CI);6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido) penicillanic acid;6-(5-Methyl-3-o-chlorophenylisoxazole-4-carboxamido) penicillanic acid;6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid;6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolylcarboxamido]penicillanic acid;BRL1621;Methocillin S;Orbenin Extra Dry Cow;Syntarpen;
EINECS:	200-514-7
Density:	1.56 g/cm³
Boiling Point:	689.7 °C at 760 mmHg
Flash Point:	370.9 °C
Appearance:	white to off white free flowing crystalline powder
PSA:	138.04000
LogP:	2.87750

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Specification

The IUPAC name of Syntarpen is (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. With the CAS registry number 61-72-3, it is also named as Cloxacillin. The classification codes are Anti-Bacterial Agents; Anti-Infective Agents; Human Data; Mutation data. It is a semisynthetic antibiotic in the same class as penicillin. When heated to decomposition it emits toxic vapors of SO_x, NO_x, and Cl⁻.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -1.2; (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: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 118.25 Å²; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 106.15 cm³; (15)Molar Volume: 279.2 cm³; (16)Surface Tension: 79.2 dyne/cm; (17)Enthalpy of Vaporization: 106.17 kJ/mol; (18)Vapour Pressure: 5.65E-20 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 4; (21)Exact Mass: 435.065569; (22)MonoIsotopic Mass: 435.065569; (23)Topological Polar Surface Area: 138; (24)Heavy Atom Count: 29; (25)Complexity: 722.

Uses of Syntarpen: It is used against staphylococci that produce beta-lactamase, due to its large R chain, which does not allow the beta-lactamases to bind. It also has a weaker antibacterial activity than benzylpenicillin, and is devoid of serious toxicity except for allergic reactions.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(onc2c1ccccc1Cl)C)[C@H]4SC3(C)C
2. InChI:InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
3. InChIKey:LQOLIRLGBULYKD-JKIFEVAIBU

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	5600mg/kg/5W- (5600mg/kg)	KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS	Israel Journal of Medical Sciences. Vol. 27, Pg. 159, 1991.
man	TDLo	oral	429mg/kg/10D- (429mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS BLOOD: EOSINOPHILIA	Annals of Pharmacotherpy. Vol. 26, Pg. 1241, 1992.
mouse	LD50	intracrebral	8100ug/kg (8.1mg/kg)		Chemotherapy Vol. 17, Pg. 1111, 1969.
women	TDLo	intravenous	1680mg/kg/14D (1680mg/kg)	LIVER: "JAUNDICE, CHOLESTATIC" LIVER: LIVER FUNCTION TESTS IMPAIRED SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Postgraduate Medical Journal. Vol. 74, Pg. 59, 1998.
women	TDLo	oral	200mg/kg/5D-I (200mg/kg)	LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" LIVER: LIVER FUNCTION TESTS IMPAIRED	American Journal of Gastroenterology. Vol. 81, Pg. 1082, 1986.