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Cloxacillin

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Name

Cloxacillin

EINECS 200-514-7
CAS No. 61-72-3 Density 1.56 g/cm3
PSA 138.04000 LogP 2.87750
Solubility N/A Melting Point N/A
Formula C19H18ClN3O5S Boiling Point 689.7 °C at 760 mmHg
Molecular Weight 435.888 Flash Point 370.9 °C
Transport Information N/A Appearance white to off white free flowing crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61-72-3 (CLOXACILLIN) Hazard Symbols N/A
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;

 

Cloxacillin 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 SOx, NOx, 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.

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