1H-Purine-2,6-dione,7-(2-bromoethyl)-3,7-dihydro-1,3-dimethyl- (23146-05-6)

The 7-(2-Bromoethyl)theophylline with the cas number 23146-05-6 is also called 1H-Purine-2,6-dione,7-(2-bromoethyl)-3,7-dihydro-1,3-dimethyl-. The IUPAC name is 7-(2-bromoethyl)-1,3-dimethylpurine-2,6-dione. Its EINECS registry number is 245-454-2. The molecular formula is C₉H₁₁BrN₄O₂.

The properties of the chemical are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.59; (6)ACD/BCF (pH 7.4): 2.59; (7)ACD/KOC (pH 5.5): 68.82; (8)ACD/KOC (pH 7.4): 68.82; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.44 Å²; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 62.73 cm³; (15)Molar Volume: 162.9 cm³; (16)Polarizability: 24.86×10^-24cm³; (17)Surface Tension: 60.3 dyne/cm; (18)Enthalpy of Vaporization: 73.54 kJ/mol; (19)Vapour Pressure: 4.28×10^-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)CCBr)C
(2)InChI: InChI=1/C9H11BrN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
(3)InChIKey: ZZWGXGHWFOTKNP-UHFFFAOYAV