2,6-Diamino-4-chloropyrimidine 1-oxide

The 2,6-Diamino-4-chloropyrimidine 1-oxide with the CAS number 35139-67-4 is also called 2,4-Pyrimidinediamine,6-chloro-, 3-oxide. The systematic name is 6-chloropyrimidine-2,4-diamine 3-oxide. Its molecular formula is C₄H₅ClN₄O. This chemical belongs to the following product categories: (1)Amine Monomers; (2)Monomers; (3)Primary Amines.

The properties of the 2,6-Diamino-4-chloropyrimidine 1-oxide are: (1)ACD/LogP: 0.18; (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): 4; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 90.39 Å²; (11)Index of Refraction: 1.765; (12)Molar Refractivity: 34.717 cm³; (13)Molar Volume: 83.92 cm³; (14)Polarizability: 13.763×10^-24cm³; (15)Surface Tension: 87.56 dyne/cm; (16)Enthalpy of Vaporization: 77.646 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

Preparation: This chemical can be prepared by 6-chloro-pyrimidine-2,4-diamine. This reaction needs reagent m-CPBA, HF, solvent dimethylformamide and methanol at temperature of 25°C. The reaction time is 30 min. The yield is 88%.

Uses: This chemical can react with 1,2,3,6-tetrahydro-pyridine to prepare 6-(3,6-dihydro-2H-pyridin-1-yl)-3-oxy-pyrimidine-2,4-diamine. This reaction needs solvent o-xylene at temperature of 120 °C. The reaction time is 30 min. The yield is 62%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cc(Cl)nc(N)[n+]1[O-]
(2)InChI: InChI=1/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8)
(3)InChIKey: CFHPTZFRFWGDPD-UHFFFAOYAI