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Cloxacillin sodium

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Name Cloxacillin sodium EINECS
CAS No. 7081-44-9 Density
Solubility Melting Point
Formula C19H17ClN3NaO5S.H2O Boiling Point 689.7 °C at 760 mmHg
Molecular Weight 475.91 Flash Point 370.9 °C
Transport Information Appearance
Safety 26-36 Risk Codes 36/37/38-42/43
Molecular Structure Molecular Structure of 7081-44-9 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,sodium salt, hydrate (1:1:1), (2S,5R,6R)-) Hazard Symbols HarmfulXn
Synonyms

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,monosodium salt, monohydrate, [2S-(2a,5a,6b)]-;3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium salt monohydrate;Cloxacillin sodium hydrate;Sodium6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylatehydrate;Sodium cloxacillin monohydrate;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-,monosodium salt, monohydrate (8CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,monosodium salt, monohydrate, (2S,5R,6R)- (9CI);

 

Chemistry

Molecular Structure of Sodium cloxacillin monohydrate (CAS NO.7081-44-9):

IUPAC Name: sodium (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-carboxylate hydrate 
Empirical Formula: C19H19ClN3NaO6S
Molecular Weight: 475.8784
ACD/LogP: 2.53
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.52
ACD/LogD (pH 7.4): -1.2
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
H bond acceptors: 8
H bond donors: 2
Freely Rotating Bonds: 4
Storage temp: 2-8°C
Merck: 13,2444
Polar Surface Area: 129.25 Å2
Flash Point: 370.9 °C
Enthalpy of Vaporization: 106.17 kJ/mol
Boiling Point: 689.7 °C at 760 mmHg
Vapour Pressure: 5.65E-20 mmHg at 25°C
Classification Code: Antibacterial; Drug / Therapeutic Agent
InChI
InChI=1/C19H18ClN3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
Smiles
[Na+].N12[C@@H](C(=O)[O-])C(S[C@@H]2[C@@H](NC(c2c(c3c(cccc3)Cl)noc2C)=O)C1=O)(C)C.O

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 1220mg/kg (1220mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
mouse LD50 intraperitoneal 1170mg/kg (1170mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
mouse LD50 intravenous 1100mg/kg (1100mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
mouse LD50 oral 5gm/kg (5000mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
mouse LD50 subcutaneous 3gm/kg (3000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 322, 1965.
rat LD50 intramuscular 2600mg/kg (2600mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
rat LD50 intravenous 1660mg/kg (1660mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
rat LD50 oral 5gm/kg (5000mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.
rat LD50 subcutaneous 4200mg/kg (4200mg/kg)   Drugs in Japan Vol. 6, Pg. 232, 1982.

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 36/37/38-42/43
R36/37/38:Irritating to eyes, respiratory system and skin. 
R42/43:May cause sensitization by inhalation and skin contact.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS: XH8920000

Specification

  Sodium cloxacillin monohydrate , with CAS number of 7081-44-9, can be called Prostaphlin-A monohydrate ; Orbenin sodium hydrate ; Monosodium (2S,5R,6R)-6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate ; Cloxacillin sodium monohydrate ; Cloxacillin sodium ; Cloxacillin nataarium-1-wasser ; Bactopen ; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))- .

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