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| CAS No.: | 23146-05-6 |
|---|---|
| Name: | 7-(2-bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione |
| Molecular Structure: | |
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| Formula: | C9H11BrN4O2 |
| Molecular Weight: | 287.116 |
| Synonyms: | Theophylline,7-(2-bromoethyl)- (7CI,8CI);7-(2-Bromoethyl)-1,3-dimethylxanthine;7-(2-Bromoethyl)theophylline;7-b-Bromoethyltheophylline; |
| EINECS: | 245-454-2 |
| Density: | 1.76g/cm3 |
| Melting Point: | 144-144.5 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 472.4 °C at 760 mmHg |
| Flash Point: | 239.5 °C |
| PSA: | 61.82000 |
| LogP: | -0.17140 |
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Specification
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