6-Iodoquinazolin-4-one

The 6-Iodoquinazolin-4-one, with the CAS registry number 16064-08-7, is also known as 6-Iodoquinazolin-4(1H)-one. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₈H₅IN₂O and molecular weight is 272.04. What's more, its IUPAC name is called 6-Iodo-1H-quinazolin-4-one.

Physical properties about 6-Iodoquinazolin-4-one are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.78; (6)ACD/BCF (pH 7.4): 13.77; (7)ACD/KOC (pH 5.5): 227.57; (8)ACD/KOC (pH 7.4): 227.36; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å²; (13)Index of Refraction: 1.779; (14)Molar Refractivity: 53.92 cm³; (15)Molar Volume: 128.5 cm³; (16)Surface Tension: 62.5 dyne/cm; (17)Density: 2.11 g/cm³; (18)Flash Point: 196.3 °C; (19)Enthalpy of Vaporization: 65.19 kJ/mol; (20)Boiling Point: 401 °C at 760 mmHg; (21) Vapour Pressure: 1.22E-06 mmHg at 25 °C.

Preparation of 6-Iodoquinazolin-4-one: this chemical can be prepared by 2-Amino-5-iodo-benzoic acid with Essigsaeure, Formamid. The reaction occurs with reagent ethanol and other condition of heating for 2 hours. The yield is 87 %.

Uses of 6-Iodoquinazolin-4-one: it is used to produce other chemicals. For example, it can react with Bromomethyl-benzene to get 3-Benzyl-6-iodo-3H-quinazolin-4-one. This reaction needs reagent NaOMe and solvent methanol at temperature of 20 °C. The yield is 53.6 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Ic2ccc1c(C(=O)\N=C/N1)c2
(2) InChI: InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
(3) InChIKey: PUGXMZKDRVGIHC-UHFFFAOYSA-N