S-Boc-2-mercapto-4,6-dimethylpyrimidine

The S-Boc-2-mercapto-4,6-dimethylpyrimidine, with the CAS registry number 41840-28-2 and EINECS registry number 255-562-1, has the systematic name of O-tert-butyl S-(4,6-dimethylpyrimidin-2-yl) carbonothioate. It belongs to the following product categories: Biochemistry; Peptide Synthesis; Protection & Derivatization Reagents (for Synthesis); Protective Reagents (Peptide Synthesis); Synthetic Organic Chemistry. And the molecular formula of the chemical is C₁₁H₁₆N₂O₂S. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of S-Boc-2-mercapto-4,6-dimethylpyrimidine are as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 102.33; (6)ACD/BCF (pH 7.4): 102.33; (7)ACD/KOC (pH 5.5): 955.8; (8)ACD/KOC (pH 7.4): 955.8; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.38 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 64.62 cm³; (15)Molar Volume: 207.7 cm³; (16)Polarizability: 25.61×10^-24cm³; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 170.8 °C; (20)Enthalpy of Vaporization: 60.43 kJ/mol; (21)Boiling Point: 358.8 °C at 760 mmHg; (22)Vapour Pressure: 2.48E-05 mmHg at 25°C. 

Uses of S-Boc-2-mercapto-4,6-dimethylpyrimidine: It can react with propylamine to produce propyl-carbamic acid tert-butyl ester. This reaction will need reagent triethylamine, and the menstruum dioxane. The reaction time is 6 hours, and the yield is about 93%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)Sc1nc(cc(n1)C)C
(2)InChI: InChI=1/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3
(3)InChIKey: POTDIELOEHTPJN-UHFFFAOYAW