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4(3H)-Pyrimidinone

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Name

4(3H)-Pyrimidinone

EINECS 257-545-4
CAS No. 51953-17-4 Density 1.293 g/cm3
PSA 45.75000 LogP -0.23010
Solubility 270.3g/L(20 oC) Melting Point 166-169 °C(lit.)
Formula C4H4N2O Boiling Point 227.232 °C at 760 mmHg
Molecular Weight 96.0886 Flash Point 91.227 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-24/25-37/39-26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 51953-17-4 (4-Hydroxypyrimidine) Hazard Symbols IrritantXi
Synonyms

3H-Pyrimidin-4-one;4(3H)-Pyrimidone;

Article Data 15

4(3H)-Pyrimidinone Specification

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 %.

4(3H)-Pyrimidinone can be prepared by 2-thioxo-2,3-dihydro-1H-pyrimidin-4-one.

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 %.

4(3H)-Pyrimidinone can react with acetic acid anhydride to get 1-acetyl-1H-pyrimidin-4-one.

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

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