4-AMINO-CHROMEN-2-ONE

The CAS register number of 2H-1-Benzopyran-2-one,4-amino- is 53348-92-8. It also can be called as 4-Aminocoumarin and the systematic name about this chemical is 4-amino-2H-chromen-2-one. The molecular formula about this chemical is C₉H₇NO₂ and the molecular weight is 161.16. It belongs to the following product category which includes pharmacetical.

Physical properties about 2H-1-Benzopyran-2-one,4-amino- are: (1)ACD/LogP: 1.17; (2)#H bond acceptors: 3; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 1; (5)Polar Surface Area: 29.54 Å²; (6)Index of Refraction: 1.624; (7)Molar Refractivity: 43.31 cm³; (8)Molar Volume: 122.6 cm³; (9)Polarizability: 17.17x10^-24cm³; (10)Surface Tension: 53.4 dyne/cm; (11)Density: 1.313 g/cm³; (12)Flash Point: 186.6 °C; (13)Enthalpy of Vaporization: 58.23 kJ/mol; (14)Boiling Point: 338.9 °C at 760 mmHg; (15)Vapour Pressure: 9.51E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-hydroxy-chromen-2-one. This reaction will need reagent of CH₃COONH₄ and microwave irradiation. The reaction time is 30 s. The yield is about 92%.

Uses of 2H-1-Benzopyran-2-one,4-amino-: it can be used to produce microwave irradiation with (1,1-dimethoxy-ethyl)-dimethyl-amine. The reaction time is 2 hours with reaction temperature of 80 °C. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2Oc1ccccc1\C(=C\2)N
(2)InChI: InChI=1/C9H7NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,10H2
(3)InChIKey: AHZAKFLOHIRCDU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H7NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,10H2
(5)Std. InChIKey: AHZAKFLOHIRCDU-UHFFFAOYSA-N

The toxicity data are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1780mg/kg (1780mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 30, Pg. 531, 1995.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 30, Pg. 531, 1995.