2-Amino-4(5H)-oxazolone (17816-85-2)

The 2-Amino-4(5H)-oxazolone, with the CAS registry number 17816-85-2, has the systematic name of 2-amino-1,3-oxazol-4(5H)-one. And it is also called  2-Imino-4-oxazolidinone. The molecular formula of the chemical is C₃H₄N₂O₂.

The characteristics of 2-Amino-4(5H)-oxazolone are as followings: (1)ACD/LogP: -1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.84; (6)ACD/KOC (pH 7.4): 5.84; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 41.9 Å²; (11)Index of Refraction: 1.657; (12)Molar Refractivity: 21.02 cm³; (13)Molar Volume: 57 cm³; (14)Polarizability: 8.33×10^-24cm³; (15)Surface Tension: 73.4 dyne/cm; (16)Density: 1.75 g/cm³; (17)Flash Point: 62.9 °C; (18)Enthalpy of Vaporization: 41.67 kJ/mol; (19)Boiling Point: 180.4 °C at 760 mmHg; (20)Vapour Pressure: 0.897 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1\N=C(/OC1)N
(2)InChI: InChI=1/C3H4N2O2/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
(3)InChIKey: KVUPQEKUVSNRCD-UHFFFAOYAN