205688-52-4

The 2H-3,1-Benzoxazine-2,4(1H)-dione, 5-amino-, with the CAS registry number 205688-52-4, is also known as 5-Aminoisatoic anhydride. It belongs to the product categories of Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. This chemical's molecular formula is C₈H₆N₂O₃ and molecular weight is 178.14. What's more, its systematic name is called 6-Amino-2H-3,1-benzoxazine-2,4(1H)-dione.

Physical properties about 2H-3,1-Benzoxazine-2,4(1H)-dione, 5-amino- are: (1) ACD/LogP: -0.38; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.38; (4) ACD/LogD (pH 7.4): -0.38; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 14.75; (8) ACD/KOC (pH 7.4): 14.84; (9) #H bond acceptors: 5; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 49.85 Å²; (13) Index of Refraction: 1.65; (14) Molar Refractivity: 43.26 cm³; (15) Molar Volume: 118.6 cm³; (16) Surface Tension: 66.9 dyne/cm; (17) Density: 1.501 g/cm³; (18) Melting Point: >300 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed and it may cause sensitisation by skin contact. In addition, it may cause damage to health and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(=O)Nc2ccc(N)cc12
(2) InChI: InChI=1/C8H6N2O3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,9H2,(H,10,12)
(3) InChIKey: QEQDLBKVHJXPJA-UHFFFAOYAU