2-(CARBOXYMETHYLTHIO)-4-METHYLPYRIMIDINE

The ((4-Methylpyrimidin-2-yl)thio)acetic acid, with the CAS registry number of 46118-95-0, is also known as 2-(Carboxymethylthio)-4-methylpyrimidine. It belongs to the product categories of Pyridines. Its EINECS registry number is 256-253-4. This chemical's molecular formula is C₇H₈N₂O₂S and molecular weight is 184.22. What's more, its IUPAC name is 2-(4-Methylpyrimidin-2-yl)sulfanylacetic acid.

Physical properties about ((4-Methylpyrimidin-2-yl)thio)acetic acid are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.39; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.38 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 45.89 cm³; (15)Molar Volume: 133.4 cm³; (16)Polarizability: 18.19×10^-24 cm³; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 64.77 kJ/mol; (21)Boiling Point: 367.4 °C at 760 mmHg; (22)Vapour Pressure: 4.8E-06 mmHg at 25 °C.

Uses of ((4-Methylpyrimidin-2-yl)thio)acetic acid: it is used to produce other chemicals. For example, it is used to produce 4-Methyl-2-o-tolyl-pyrimidine. The reaction needs reagent (MePh₂P)₂NiCl₂ and solvent Tetrahydrofuran. The reaction time is 8 hours with reaction temperature of 50 °C. The yield is about 79 %. In addition, the reaction type is cross-coupling.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CSc1nc(ccn1)C
(2) InChI: InChI=1/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
(3) InChIKey: CGMJQRAIQBSTCC-UHFFFAOYAB