4-Hydroxypyrimidine

The 4(3H)-Pyrimidinone, with the CAS registry number 51953-17-4, is also known as 4-Hydroxypyrimidine. It belongs to the product categories of Pyrimidine; Heterocycles; Pyrimidine Series; Building Blocks; Heterocyclic Building Blocks; Pyrimidines. Its EINECS registry number is 224-932-4. This chemical's molecular formula is C₄H₄N₂O and molecular weight is 96.09. What's more, its IUPAC name is called 1H-Pyrimidin-6-one. It should be stored in a sealed place at 0-6 °C.

Physical properties about 4(3H)-Pyrimidinone are: (1)ACD/LogP: 0.133; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -0.08; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.42; (8)ACD/KOC (pH 7.4): 17.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.01 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 24.317 cm³; (15)Molar Volume: 74.311 cm³; (16)Polarizability: 9.64×10^-24cm³; (17)Surface Tension: 64.489 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 91.227 °C; (20)Enthalpy of Vaporization: 48.265 kJ/mol; (21)Boiling Point: 227.232 °C at 760 mmHg; (22)Vapour Pressure: 0.0520 mmHg at 25 °C.

Preparation of 4(3H)-Pyrimidinone: this chemical can be prepared by 2-thioxo-2,3-dihydro-1H-pyrimidin-4-one. This reaction needs reagent O₃/O₂ and solvent acetic acid at ambient temperature. The reaction time is 15min. The yield is 18 %.

Uses of 4(3H)-Pyrimidinone: it is used to produce other chemicals. For example, it can react with acetic acid anhydride to get 1-acetyl-1H-pyrimidin-4-one. The reaction need heating. The yield is 59 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves, eye/face protection and avoid contacting with skin and eyes. In case of contacting 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: c1c[nH]cnc1=O
(2) InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
(3) InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N