1. Introduction of Doxofylline

The Doxofylline, with the CAS registry number 69975-86-6 and EINECS registry number 274-239-6, has the systematic name of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione. It is a xanthine derivative drug used in the treatment of asthma. The molecular formula of this chemical is C₁₁H₁₄N₄O₄.

2.The properties of Doxofylline

(1)ACD/LogP: -0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.89; (8)ACD/KOC (pH 7.4): 9.89; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.9 Å²; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 64.62 cm³; (15)Molar Volume: 167.1 cm³; (16)Polarizability: 25.61×10^-24cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.59 g/cm³; (19)Flash Point: 259.3 °C; (20)Enthalpy of Vaporization: 77.48 kJ/mol; (21)Boiling Point: 505.2 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-10 mmHg at 25°C.

3. Structure descriptors of Doxofylline

(1)SMILES: O=C2c1n(cnc1N(C(=O)N2C)C)CC3OCCO3
(2)InChI: InChI=1/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
(3)InChIKey: HWXIGFIVGWUZAO-UHFFFAOYAA
 

4.Safety information of Doxofylline

It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

5.The toxicity data is as follows: