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| CAS No.: | 7210-73-3 |
|---|---|
| Name: | 4-METHYLTHIAZOLE-2-CARBOXYLIC ACID ETHYLESTER |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C7H9NO2S |
| Molecular Weight: | 171.22 |
| Synonyms: | 4-Methylthiazole-2-carboxylicacid ethyl ester;Ethyl 4-methylthiazole-2-carboxylate;ethyl 4-methyl-1,3-thiazole-2-carboxylate;2-Thiazolecarboxylic acid, 4-methyl-, ethyl ester;Ethyl 4-methyl-1,3-thiazole-2-carboxylate; |
| Density: | 1.198 g/cm3 |
| Boiling Point: | 248.7 °C at 760 mmHg |
| Flash Point: | 104.2 °C |
| PSA: | 67.43000 |
| LogP: | 1.62820 |
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Specification
The 2-Thiazolecarboxylicacid, 4-methyl-, ethyl ester, with the CAS registry number 7210-73-3, has the systematic name of ethyl 4-methyl-1,3-thiazole-2-carboxylate. It belongs to the following product categories: Heterocycles series; API intermediates. And the molecular formula of the chemical is C7H9NO2S.
The characteristics of 2-Thiazolecarboxylicacid, 4-methyl-, ethyl ester are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.07; (6)ACD/BCF (pH 7.4): 14.07; (7)ACD/KOC (pH 5.5): 230.99; (8)ACD/KOC (pH 7.4): 231; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 43.95 cm3; (15)Molar Volume: 142.8 cm3; (16)Polarizability: 17.42×10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.198 g/cm3; (19)Flash Point: 104.2 °C; (20)Enthalpy of Vaporization: 48.59 kJ/mol; (21)Boiling Point: 248.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0239 mmHg at 25°C.
Uses of 2-Thiazolecarboxylicacid, 4-methyl-, ethyl ester: It can react with benzylamine to produce N-benzyl-4-methylthiazole-2-carboxamide. This reaction will need reagent Na. The reaction time is 1.5 hours with temperature of 100°C, and the yield is about 72%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1nc(cs1)C
(2)InChI: InChI=1/C7H9NO2S/c1-3-10-7(9)6-8-5(2)4-11-6/h4H,3H2,1-2H3
(3)InChIKey: YJWKNFZGGQBYGD-UHFFFAOYAH