- Dicloxacillin
- Dicloxacillin sodium
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| Name |
Dicloxacillin |
EINECS | 221-488-3 |
| CAS No. | 3116-76-5 | Density | 1.62 g/cm3 |
| PSA | 138.04000 | LogP | 3.53090 |
| Solubility | 3.63 mg/L | Melting Point |
218 °C (decomp) |
| Formula | C19H17Cl2N3O5S | Boiling Point | 692.4 °C at 760 mmHg |
| Molecular Weight | 470.333 | Flash Point | 372.5 °C |
| Transport Information | N/A | Appearance | white to off white free flowing crystalline powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-(2,6-Dichlorophenyl)-5-methyl-4-isooxazolylpenicillin;6-[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid;Dicloxacycline;Maclicine;R 13423;Staphcillin A;[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl]penicillin;[5-Methyl-3-(2,6-dichlorophenyl)-4-isoxazolylyl]penicillin; |
Dicloxacillin Synthetic route
| Conditions | Yield |
|---|---|
| In ethanol; water aq. soln. of Cu salt and ligand (molar ratio 1:1) in water-EtOH refluxedfor 1 h; concd.; filtered; ppt. washed with hot H2O-EtOH; dried in vac. over anhyd. CaCl2; elem. anal.; | 80% |
| Conditions | Yield |
|---|---|
| In ethanol; water aq. soln. of FeCl2 and ligand (molar ratio 1:1) in water-EtOH refluxed for 1 h; concd.; filtered; ppt. washed with hot H2O-EtOH; dried in vac. over anhyd. CaCl2; elem. anal.; | 80% |
| Conditions | Yield |
|---|---|
| In ethanol; water aq. soln. of CoCl2 and ligand (molar ratio 1:1) in water-EtOH refluxed for 1 h; concd.; filtered; ppt. washed with hot H2O-EtOH; dried in vac. over anhyd. CaCl2; elem. anal.; | 78% |
| Conditions | Yield |
|---|---|
| In ethanol; water aq. soln. of FeCl3 and ligand (molar ratio 1:1) in water-EtOH refluxed for 1 h; concd.; filtered; ppt. washed with hot H2O-EtOH; dried in vac. over anhyd. CaCl2; elem. anal.; | 75% |
| Conditions | Yield |
|---|---|
| In ethanol; water aq. soln. of NiCl2 and ligand (molar ratio 1:1) in water-EtOH refluxed for 1 h; concd.; filtered; ppt. washed with hot H2O-EtOH; dried in vac. over anhyd. CaCl2; elem. anal.; | 75% |
- 3116-76-5
dicloxacillin
- 36231-31-9
Dicloxacillin S-sulphoxide
| Conditions | Yield |
|---|---|
| With sodium periodate or Dicloxacillin sodium salt; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaIO4 / or Dicloxacillin sodium salt View Scheme |
- 3116-76-5
dicloxacillin
- 10209-03-7
methyl 6β-phenoxyacetamidopenicillanate-1β-sulfoxide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: NaIO4 / or Dicloxacillin sodium salt View Scheme |
- 3116-76-5
dicloxacillin
- 83639-11-6
Dicloxacillin S-sulphoxide methylester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaIO4 / or Dicloxacillin sodium salt View Scheme |
Dicloxacillin Specification
The Dicloxacillin with the CAS number 3116-76-5 is also called 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-. Both the systematic name and IUPAC name are (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Its EINECS registry number is 221-488-3. The molecular formula is C19H17Cl2N3O5S.
The properties of the chemical are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -0.71; (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: 1.69; (14)Molar Refractivity: 110.97 cm3; (15)Molar Volume: 290 cm3; (16)Polarizability: 43.99×10-24cm3; (17)Surface Tension: 81 dyne/cm; (18)Enthalpy of Vaporization: 106.54 kJ/mol; (19)Vapour Pressure: 3.98×10-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(onc2c1c(Cl)cccc1Cl)C)[C@H]4SC3(C)C
(2)InChI: InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
(3)InChIKey: YFAGHNZHGGCZAX-JKIFEVAIBY
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