Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
7-(2-Bromoethyl)theophylline |
EINECS | 245-454-2 |
CAS No. | 23146-05-6 | Density | 1.76g/cm3 |
PSA | 61.82000 | LogP | -0.17140 |
Solubility | N/A | Melting Point |
144-144.5 °C(Solv: ligroine (8032-32-4)) |
Formula | C9H11BrN4O2 | Boiling Point | 472.4 °C at 760 mmHg |
Molecular Weight | 287.116 | Flash Point | 239.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Theophylline,7-(2-bromoethyl)- (7CI,8CI);7-(2-Bromoethyl)-1,3-dimethylxanthine;7-(2-Bromoethyl)theophylline;7-b-Bromoethyltheophylline; |
Article Data | 8 |
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