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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 | Hazard Symbols | N/A | |
Synonyms |
Imidazole-5-carboxylicacid, 2-mercapto-1-methyl-, methyl ester (7CI);NSC 313360; |
Article Data | 4 |
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.
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