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2-Mercapto-4-methyl-5-thiazoleacetic acid

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Name

2-Mercapto-4-methyl-5-thiazoleacetic acid

EINECS 251-905-4
CAS No. 34272-64-5 Density 1.52 g/cm3
PSA 117.23000 LogP 1.36730
Solubility N/A Melting Point 207 °C (dec.)(lit.)
Formula C6H7NO2S2 Boiling Point 363.4 °C at 760 mmHg
Molecular Weight 189.259 Flash Point 173.6 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 34272-64-5 (2-Mercapto-4-methyl-5-thiazoleacetic acid) Hazard Symbols IrritantXi
Synonyms

5-Thiazoleaceticacid, 2-mercapto-4-methyl- (8CI);(2-Mercapto-4-methyl-1,3-thiazol-5-yl)aceticacid;2-(2-Mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid;2-Mercapto-4-methyl-5-(carboxymethyl)thiazole;THR 221VI;

Article Data 5

2-Mercapto-4-methyl-5-thiazoleacetic acid Specification

The 2-Mercapto-4-methyl-5-thiazoleacetic acid , with cas registry number of 34272-64-5, is also called 2,3-Dihydro-4-methyl-2-thioxothiazol-5-acetic acid ; 5-Thiazoleacetic acid, 2-mercapto-4-methyl- . Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid . And The systematic name is also called (4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-5-yl)acetic acid . It belongs to the categories of (1)Organic acids; (2)Heterocyclic Compounds; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Thiazoles.

Physical properties of 2-Mercapto-4-methyl-5-thiazoleacetic acid : (1) ACD/LogP: 1.55 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -0.06 ; (4) ACD/LogD (pH 7.4): -1.8 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 4.1 ; (8) ACD/KOC (pH 7.4): 1 ; (9) #H bond acceptors: 3 ; (10) #H bond donors: 2 ; (11) #Freely Rotating Bonds: 2 ; (12) Index of Refraction: 1.692 ; (13) Molar Refractivity: 47.66 cm3 ; (14) Molar Volume: 124.3 cm3 ; (15) Surface Tension: 78.7 dyne/cm ; (16) Enthalpy of Vaporization: 66.94 kJ/mol ; (17) Vapour Pressure: 2.86E-06 mmHg at 25°C.

Uses of 2-Mercapto-4-methyl-5-thiazoleacetic acid : this compound is mainly used as bulk drugs and intermediates for Cephalosporins. Fot example, it can be used as intermediate for antibiotics Cefodizime.

When you are using this chemical, please be cautious about it as the following:
The 2-Mercapto-4-methyl-5-thiazoleacetic acid irritates to eyes, respiratory system and skin. If you will use it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES:S=C1S\C(=C(/N1)C)CC(=O)O;
(2) InChI:InChI=1/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9);
(3) InChIKey:KYBOCQHDFLVQIB-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1680mg/kg (1680mg/kg)   Therapie. Vol. 26, Pg. 497, 1971.

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