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| CAS No.: | 491-36-1 |
|---|---|
| Name: | 4-Hydroxyquinazoline |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6N2O |
| Molecular Weight: | 146.148 |
| Synonyms: | 4(1H)-Quinazolinone(6CI,7CI,8CI,9CI);3,4-Dihydroquinazolin-4-one;4(3H)-Quinazolone;4-Oxo-3,4-dihydroquinazoline;4-Oxoquinazoline;4-Quinazolinol;4-Quinazolinone;4-Quinazolone;NSC 5863; |
| EINECS: | 207-735-8 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 216-219 °C(lit.) |
| Boiling Point: | 303.5 °C at 760 mmHg |
| Flash Point: | 137.3 °C |
| Solubility: | Soluble in DMSO (100 mM), ethanol, methanol, and water (10 mM). |
| Appearance: | off-white to light beige crystalline powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-37/39-36/37/39-22 |
| PSA: | 45.75000 |
| LogP: | 0.92310 |
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| Conditions | Yield |
|---|---|
| With ammonium acetate In methanol at 120℃; for 3h; | 98% |
| Conditions | Yield |
|---|---|
| for 8h; Heating; | 97% |
| With iodine; oxygen; dimethyl sulfoxide at 110℃; for 4h; | 55% |
- 28144-70-9
anthranilic acid amide
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 491-36-1
4-Hydroxyquinazoline
| Conditions | Yield |
|---|---|
| With Imidazole hydrochloride at 150℃; for 13h; Temperature; | 97% |
| With toluene-4-sulfonic acid at 120℃; for 10h; Sealed tube; | 87% |
| With Triethoxysilane; carbon dioxide; tris(pentafluorophenyl)borate at 120℃; for 24h; | 99 %Spectr. |
| Conditions | Yield |
|---|---|
| In ethanol for 43h; Heating; | 96% |
| With antimony(III) chloride In neat (no solvent) for 0.0333333h; Solvent; Microwave irradiation; Green chemistry; | 95% |
| With 1-methyl-3-(propyl-3-sulfonyl)imidazolium trifluoromethanesulfonate at 45 - 46℃; for 0.416667h; Ionic liquid; Sonication; neat (no solvent); chemoselective reaction; | 91% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; Glyoxilic acid In water at 110 - 120℃; for 0.133333h; | 96% |
| With aluminum potassium sulfate dodecahydrate; ammonium acetate; orthoformic acid triethyl ester for 0.1h; Microwave irradiation; neat (no solvent); | 92% |
| With formamidine acetic acid In ethanol for 3h; Heating; | 81% |
| With formamide at 120 - 125℃; for 1.5h; | 81% |
- 77287-34-4, 77287-35-5, 60100-09-6
formamide
- 28144-70-9
anthranilic acid amide
- 491-36-1
4-Hydroxyquinazoline
| Conditions | Yield |
|---|---|
| With acetic acid; diethylamine at 150℃; for 2h; Product distribution / selectivity; | 96% |
| With antimony(III) chloride for 0.0833333h; Niementowski Quinazolone Synthesis; Microwave irradiation; Green chemistry; | 95% |
| With ytterbium(III) triflate In 1,3,5-trimethyl-benzene at 120℃; for 6h; Reagent/catalyst; Temperature; Inert atmosphere; | 79% |
| With acetic acid |
- 95-64-7
4-amino-o-xylene
- 28144-70-9
anthranilic acid amide
- 122-51-0
orthoformic acid triethyl ester
A
- 491-36-1
4-Hydroxyquinazoline
| Conditions | Yield |
|---|---|
| With Preyssler heteropolyacid In acetonitrile for 2h; Reflux; | A n/a B 96% |
| With H6[PMo9V3O40] In acetonitrile for 2h; Reflux; | A 5% B 95% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; palladium dichloride at 90℃; for 0.166667h; Microwave irradiation; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; palladium dichloride at 90℃; for 0.166667h; Microwave irradiation; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| Heating; | 95.4% |
| 95.4% | |
| for 0.25h; Irradiation; | 95% |
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Specification
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%.
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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%.
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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.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 450mg/kg (450mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 1204, 1962. | |
| mouse | LD50 | oral | 609mg/kg (609mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 1204, 1962. |