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| CAS No.: | 86482-18-0 |
|---|---|
| Name: | ticarcillin-clavulanic acid |
| Molecular Structure: | |
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| Formula: | C23H25N3O11S2 |
| Molecular Weight: | 583.59 |
| Synonyms: | Ticarcillin - clavulanic acid mixt.;Ticarcillin-clavulanic acid mixt.;Timentin (Ticarcillin disodium/Clavulanate potassium);Clavulanic acid - ticarcillin mixt.;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-yl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3-(2-hydroxyethylidene)-7-oxo-,(2R,- 3Z,5R)-,mixt. with (2S,5R,6R)-6-[[(2R)-carboxy-3-thienylacetyl]- amino]-3,3-dimethyl-7-oxo-4-thia-1- azabicyclo[3.2.0]heptane-2-carboxylic acid; |
| Boiling Point: | 768.3 °C at 760 mmHg |
| Flash Point: | 418.4 °C |
| PSA: | 268.11000 |
| LogP: | 0.16850 |
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- Total:18 Page 1 of 1 1
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Specification
The Clavulanic acid & Ticarcillin, with the CAS registry number 86482-18-0, is also known as Clavulanic acid mixture with ticarcillin. It belongs to the classification codes Anti-Bacterial Agents; Anti-Infective Agents; Drug / Therapeutic Agent; Enzyme inhibitors. This chemical's molecular formula is C23H25N3O11S2 and molecular weight is 583.59. What's more, both its IUPAC name and systematic name are the same which is called (2S,5R,6R)-6-[[(2R)-2-Carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Physical properties about Clavulanic acid & Ticarcillin are: (1)ACD/LogP: 0.687; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.02; (4)ACD/LogD (pH 7.4): -4.06; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 146.76 Å2; (13)Flash Point: 418.4 °C; (14)Enthalpy of Vaporization: 117.35 kJ/mol; (15)Boiling Point: 768.3 °C at 760 mmHg; (16)Vapour Pressure: 7.97E-25 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccsc1)C(=O)O)[C@H]3SC2(C)C.O=C(O)[C@H]2C(/O[C@H]1N2C(=O)C1)=C/CO
(2) InChI: InChI=1S/C15H16N2O6S2.C8H9NO5/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);1,6-7,10H,2-3H2,(H,12,13)/b;4-1-/t7-,8-,9+,12-;6-,7-/m11/s1
(3) InChIKey: XWMVMWTVLSLJGY-FAJPTIRJSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intramuscular | > 2gm/kg (2000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Chemotherapy Vol. 34(Suppl, |
| mouse | LD50 | intravenous | 3792mg/kg (3792mg/kg) | Chemotherapy Vol. 34(Suppl, | |
| mouse | LD50 | intravenous | 3792mg/kg (3792mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Chemotherapy Vol. 34(Suppl, |
| mouse | LD50 | oral | 12635mg/kg (12635mg/kg) | Chemotherapy Vol. 34(Suppl, | |
| mouse | LD50 | subcutaneous | 7118mg/kg (7118mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Chemotherapy Vol. 34(Suppl, |
| rat | LD50 | intramuscular | > 2gm/kg (2000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Chemotherapy Vol. 34(Suppl, |
| rat | LD50 | intravenous | 4968mg/kg (4968mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Chemotherapy Vol. 34(Suppl, |
| rat | LD50 | oral | 12990mg/kg (12990mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Chemotherapy Vol. 34(Suppl, |
| rat | LD50 | subcutaneous | 7295mg/kg (7295mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Chemotherapy Vol. 34(Suppl, |