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| CAS No.: | 61336-70-7 |
|---|---|
| Name: | Amoxicillin trihydrate |
| Article Data: | 3 |
| Molecular Structure: | |
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|
|
| Formula: | C16H25N3O8S |
| Molecular Weight: | 419.456 |
| Synonyms: | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-,trihydrate, (2S,5R,6R)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,[2S-[2a,5a,6b(S*)]]-;Alfoxil;Amoksina;Amoxyl;Atoksilin;Demoksil;Largopen;Moksilin;Promoxil;Remoxil;Topramoxin; |
| EINECS: | 999-999-2 |
| Density: | 1.54g/cm3 |
| Melting Point: | >200oC (dec.) |
| Boiling Point: | 743.2 °C at 760 mmHg |
| Flash Point: | 403.3 °C |
| Solubility: | Soluble in water at 3.4mg/ml. |
| Appearance: | A White CRYSTALLINE powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 42/43 |
| Safety: | 36-36/37-22 |
| PSA: | 185.95000 |
| LogP: | 0.85990 |
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Specification
The Amoxicillin trihydrate, with the CAS registry number 61336-70-7,is also known as 6-[2-Amino-2-(4-hydroxyphenyl)-acetyl]amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals;Sulfur & Selenium Compounds. This chemical's molecular formula is C16H19N3O5S.3(H2O) and molecular weight is 419.45.What's more,Its systematic name is 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-.It is a White to Off-White Solid which is a broad-spectrum semisynthetic antibiotic similar to AMPICILLIN except that its resistance to gastric acid permits higher serum levels with oral administration.The Amoxicillin trihydrate is May cause sensitization by inhalation and skin contact .When you use it ,please wear suitable protective clothing and gloves and do not breathe dust.
Physical properties about Amoxicillin trihydrate are:
(1)ACD/LogP: 0.614; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -2.73; (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: 5; (11)#Freely Rotating Bonds: 6; (12)Flash Point: 403.3 °C; (13)Enthalpy of Vaporization: 113.73 kJ/mol; (14)Boiling Point: 743.2 °C at 760 mmHg; (15)Vapour Pressure: 3.39E-23 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](c1ccc(O)cc1)N)[C@H]3SC2(C)C.O.O.O;
(2)Std. InChI:InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1;
(3)Std. InChIKey:MQXQVCLAUDMCEF-CWLIKTDRSA-N.
Uses of Amoxycillin trihydrate:
Amoxycillin trihydrate is used for sinus infections, pneumonia, otitis media, skin, urinary tract infections. This is a drug of choice for antibiotic premedication for patients at risk for bacterial endocarditis unless there is an allergy to PENICILLIN-related antibiotics.
The toxicity data of Amoxicillin trihydrate as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 3590mg/kg (3590mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. |
| mouse | LD50 | oral | > 25gm/kg (25000mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. | |
| mouse | LD50 | subcutaneous | > 20gm/kg (20000mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. | |
| rabbit | LD50 | oral | > 12500mg/kg (12500mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. | |
| rat | LD50 | intraperitoneal | 2870mg/kg (2870mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. |
| rat | LD50 | oral | > 15gm/kg (15000mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. | |
| rat | LD50 | subcutaneous | > 8gm/kg (8000mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3040, 1973. |
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