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| CAS No.: | 7081-44-9 |
|---|---|
| Name: | Cloxacillin sodium |
| Molecular Structure: | |
|
|
|
| Formula: | C19H17ClN3NaO5S.H2O |
| Molecular Weight: | 475.885 |
| 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); |
| EINECS: | 211-390-9 |
| Melting Point: | 170℃ |
| Boiling Point: | 689.7 °C at 760 mmHg |
| Flash Point: | 370.9 °C |
| Solubility: | Soluble in water |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-42/43 |
| Safety: | 26-36 |
| PSA: | 136.54000 |
| LogP: | 0.99210 |
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- 7081-44-9
cloxacillin sodium salt monohydrate
| Conditions | Yield |
|---|---|
| 90% |
- 149-57-5
2-Ethylhexanoic acid
- 23598-72-3
3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid
A
- 7081-44-9
cloxacillin sodium salt monohydrate
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; triethylamine In hexane; dichloromethane; water; 4-methyl-2-pentanone | A 78.8% B n/a |
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Chemistry
Molecular Structure of Sodium cloxacillin monohydrate (CAS NO.7081-44-9):
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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: 
Xn
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))- .