3-Cyano-6-isopropylchromone

The 3-Cyano-6-isopropylchromone, with the CAS registry number 50743-32-3, is also known as 6-(Methylethyl)-4-oxochromene-3-carbonitrile. It belongs to the product categories of Miscellaneous; Nitriles; API intermediates. This chemical's molecular formula is C₁₃H₁₁NO₂ and molecular weight is 213.23. What's more, its systematic name is 6-Isopropyl-4-oxo-4H-chromene-3-carbonitrile.

Physical properties of 3-Cyano-6-isopropylchromone are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.61; (6)ACD/BCF (pH 7.4): 38.61; (7)ACD/KOC (pH 5.5): 475.76; (8)ACD/KOC (pH 7.4): 475.76; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 58.566 cm³; (15)Molar Volume: 176.332 cm³; (16)Polarizability: 23.217×10^-24cm³; (17)Surface Tension: 49.50 dyne/cm; (18)Density: 1.209 g/cm³; (19)Flash Point: 139.331 °C; (20)Enthalpy of Vaporization: 56.21 kJ/mol; (21)Boiling Point: 320.434 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 3-Cyano-6-isopropylchromone: this chemical can be prepared by 6-isopropyl-4-oxo-4H-chromene-3-carbaldehyde O-methyl-oxime by heating. This reaction will need reagents H₂SO₄, 4 Angstroem molecular sieves and solvent benzene. The yield is about 65%.

Uses of 3-Cyano-6-isopropylchromone: it can be used to produce 2-amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile by heating. It will need reagent piperidine and solvent ethanol with the reaction time of 3 hours. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2c(O/C=C1/C#N)ccc(c2)C(C)C
(2)Std. InChI: InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
(3)Std. InChIKey: IMVAJLIIWCJMJP-UHFFFAOYSA-N