2-AMINO-6-ISOPROPYL-4-OXO-4H-BENZOPYRAN-3-CARBOXALDEHYDE

The 2-Amino-6-(methylethyl)-4-oxochromene-3-carbaldehyde, with the CAS registry number 68301-82-6, is also known as 4H-1-benzopyran-3-carboxaldehyde, 2-amino-6-(1-methylethyl)-4-oxo-. It belongs to the product category of API intermediates. This chemical's molecular formula is C₁₃H₁₃NO₃ and formula weight is 231.25. What's more, its systematic name is 2-amino-6-isopropyl-4-oxo-chromene-3-carbaldehyde.

Physical properties of 2-Amino-6-(methylethyl)-4-oxochromene-3-carbaldehyde are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)#H bond acceptors: 4; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 69.39 Å²; (8)Index of Refraction: 1.642; (9)Molar Refractivity: 64.1 cm³; (10)Molar Volume: 177.3 cm³; (11)Surface Tension: 59.9 dyne/cm; (12)Density: 1.304 g/cm³; (13)Flash Point: 215.4 °C; (14)Enthalpy of Vaporization: 67.25 kJ/mol; (15)Boiling Point: 418.9 °C at 760 mmHg; (16)Vapour Pressure: 3.17E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-isopropyl-4-oxo-4H-chromene-3-carbonitrile at the temperature of 60 °C. This reaction will need reagent water, morpholine and solvent dimethylformamide with the reaction time of 4 hours. The yield is about 67.6%.

Uses of 2-Amino-6-(methylethyl)-4-oxochromene-3-carbaldehyde: it can be used to produce 7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxaldehyde at the temperature of 60 °C. It will need reagent HCO₂H, BF₃·OEt₂ with the reaction time of 2 hours. The yield is about 60.5%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1ccc2c(c1)c(=O)c(c(o2)N)C=O
(2)InChI: InChI=1S/C13H13NO3/c1-7(2)8-3-4-11-9(5-8)12(16)10(6-15)13(14)17-11/h3-7H,14H2,1-2H3
(3)InChIKey: DIIFIVCMZHKOEF-UHFFFAOYSA-N