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| CAS No.: | 15318-45-3 |
|---|---|
| Name: | Thiamphenicol |
| Molecular Structure: | |
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| Formula: | C12H15Cl2NO5S |
| Molecular Weight: | 356.227 |
| Synonyms: | Acetamide,2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]-,[R-(R*,R*)]-;(Methylsulfonyl)chloramphenicol;8065CB;D-Thiocymetin;D-Thiophenicol;D-d-threo-2-Dichloroacetamido-1-(4-methylsulfonylphenyl)-1,3-propanediol;Dextrosulphenidol;NSC 522822;Thiocymetin;Thiophenicol;Win 5063-2; |
| EINECS: | 239-355-3 |
| Density: | 1.491 g/cm3 |
| Melting Point: | 163-166 °C |
| Boiling Point: | 695.9 °C at 760 mmHg |
| Flash Point: | 374.7 °C |
| Solubility: | ethanol: 50 mg/mL |
| Appearance: | off-white solid |
| Safety: | 22-24/25 |
| PSA: | 112.08000 |
| LogP: | 1.87600 |
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Specification
The Thiamphenicol is an organic compound with the formula C12H15Cl2NO5S. The systematic name of this chemical is 2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide. With the CAS registry number 15318-45-3, it is also named as [R-(R*,R*)]-2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide. The product's categories are Antibiotics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Besides, it is an off-white solid, which is mainly used to treat respiratory, urinary, liver and gallbladder, typhoid and other intestinal surgery, gynecology and ENT infections.
Physical properties about Thiamphenicol are: (1)ACD/LogP: -0.27; (2)ACD/LogD (pH 5.5): -0.27; (3)ACD/LogD (pH 7.4): -0.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.99; (7)ACD/KOC (pH 7.4): 16.98; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 81.29 Å2; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 79.78 cm3; (14)Molar Volume: 238.7 cm3; (15)Polarizability: 31.62×10-24cm3; (16)Surface Tension: 58.7 dyne/cm; (17)Density: 1.491 g/cm3; (18)Flash Point: 374.7 °C; (19)Enthalpy of Vaporization: 107.03 kJ/mol; (20)Boiling Point: 695.9 °C at 760 mmHg; (21)Vapour Pressure: 2.5E-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc(cc1)S(=O)(=O)C)CO
(2)InChI: InChI=1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
(3)InChIKey: OTVAEFIXJLOWRX-NXEZZACHBV
(4)Std. InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
(5)Std. InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TDLo | unreported | 214mg/kg/10D (214mg/kg) | BEHAVIORAL: SLEEP GASTROINTESTINAL: NAUSEA OR VOMITING SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 944, 1974. |
| mouse | LD50 | intraperitoneal | > 5gm/kg (5000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| mouse | LD50 | intravenous | 368mg/kg (368mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| mouse | LD50 | oral | > 7gm/kg (7000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| rat | LD50 | intraperitoneal | > 5gm/kg (5000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| rat | LD50 | intravenous | 339mg/kg (339mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 740, 1995. |