4-Hydroxyquinazoline (491-36-1)

The IUPAC name of 4(3H)-Quinazolinone is 1H-quinazolin-4-one. With the CAS registry number 491-36-1, it is also named as 4-Hydroxyquinazoline; 4-Quinazolinol. The product's categories are pyrimidine, alcohols and derivatives, heterocycles, quinolines, quinazolines and derivatives, quinazolinone and caspases/apoptosis. It is off-white to light beige crystalline powder which is insoluble in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.26; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 62.4; (8)ACD/KOC (pH 7.4): 62.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 41.27 cm³; (14)Molar Volume: 110.8 cm³; (15)Polarizability: 16.36×10^-24 cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Enthalpy of Vaporization: 54.38 kJ/mol; (18)Vapour Pressure: 0.000928 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 146.048013; (21)MonoIsotopic Mass: 146.048013; (22)Topological Polar Surface Area: 41.5; (23)Heavy Atom Count: 11.

Preparation of 4(3H)-Quinazolinone: It is obtained by 2-amino-benzoic acid and formamide. This reaction needs reagent montmorillonite K-10 at microwave irradiation. The reaction time is 4 min. The yield is 88%.

Uses of 4(3H)-Quinazolinone: It can be used as pharmaceutical intermediates. It is also used in many organic synthesis. For example: It reacts with chloromethyl-benzene to get 3-benzyl-3H-quinazolin-4-one. This reaction needs reagent KF and triethylbenzylammonium chloride and solvent chlorobenzene by heating. The reaction time is 2 hours. The yield is 90%.

When you are using this chemical, please be cautious about it as the following:
It harmful if swallowed. And it is irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C2\N=C/Nc1ccccc12;
2. InChI: InChI=1/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11).

The following is the toxicity data which has been tested.