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61336-70-7

Basic Information
CAS No.: 61336-70-7
Name: Amoxicillin trihydrate
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 61336-70-7 (Amoxicillin trihydrate)
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: HarmfulXn, IrritantXi
Risk Codes: 42/43
Safety: 36-36/37-22
Transport Information: N/A
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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