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1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester

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Name

1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester

EINECS 272-595-7
CAS No. 68892-07-9 Density 1.36 g/cm3
PSA 82.92000 LogP 0.49540
Solubility N/A Melting Point 188 °C
Formula C6H8N2O2S Boiling Point 240.6 °C at 760 mmHg
Molecular Weight 172.208 Flash Point 99.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 68892-07-9 (METHYL 1-METHYL-2-SULFANYL-1H-IMIDAZOLE-5-CARBOXYLATE) Hazard Symbols N/A
Synonyms

Imidazole-5-carboxylicacid, 2-mercapto-1-methyl-, methyl ester (7CI);NSC 313360;

Article Data 4

1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester Specification

This chemical is called 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester, and its IUPAC name is methyl 3-Methyl-2-sulfanylidene-1H-imidazole-4-carboxylate. With the molecular formula of C6H8N2O2S, its molecular weight is 172.20. The CAS registry number of this chemical is 68892-07-9. Additionally, its product categories are blocks; Carboxes; Imidazoles. 

Other characteristics of 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester can be summarised as followings: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 64.87 Å2; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 43.96 cm3; (13)Molar Volume: 125.7 cm3; (14)Polarizability: 17.42×10-24cm3; (15)Surface Tension: 60.9 dyne/cm; (16)Density: 1.36 g/cm3; (17)Flash Point: 99.3 °C; (18)Enthalpy of Vaporization: 47.75 kJ/mol; (19)Boiling Point: 240.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0376 mmHg at 25°C.

Uses of this chemical: The 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester could react with Iodomethane to obtain the 3-Methyl-2-methylsulfanyl-3H-imidazole-4-carboxylic acid methyl ester. This reaction needs the reagent of K2CO3, and the solvent of Methanol. The yield is 99 %. In addition, this reaction should be taken for 2 minutes at ambient temperature.

The 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester could react with Iodomethane to obtain the 3-Methyl-2-methylsulfanyl-3H-imidazole-4-carboxylic acid methyl ester.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)/C1=C/NC(=S)N1C
2.InChI: InChI=1/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
3.InChIKey: MXRBCICJILKUCS-UHFFFAOYAI
4.Std. InChI: InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
5.Std. InChIKey: MXRBCICJILKUCS-UHFFFAOYSA-N

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