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| CAS No.: | 2016-63-9 |
|---|---|
| Name: | BAMIFYLLINE |
| Molecular Structure: | |
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| Formula: | C20H27N5O3 |
| Molecular Weight: | 385.466 |
| Synonyms: | Theophylline,8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]- (7CI,8CI);8012CB;8102 CB;8'-Benzyl-7-(2-[ethyl(2-hydroxyethyl)amino]ethyl)theophylline;Bamiphylline;Benzetamophylline;Benzethamophylline; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 80-80.5° |
| Boiling Point: | 618.981 °C at 760 mmHg |
| Flash Point: | 328.148 °C |
| PSA: | 85.29000 |
| LogP: | 0.33870 |
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Specification
The Bamifylline, with the CAS registry number 2016-63-9, is also known as 7-[2-[Ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione. It belongs to the classification codes of Analgesics; Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator agents; Cardiovascular Agents; Central Nervous System Agents; Peripheral Nervous System Agents; Respiratory System Agents; Sensory System Agents; Vasodilator Agents. This chemical's molecular formula is C20H27N5O3 and molecular weight is 385.46. What's more, both its IUPAC name and systematic name are the same which is called 8-Benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione. Bamifylline is a drug of the xanthine chemical class which acts as a selective adenosine A1 receptor antagonist.
Physical properties about Bamifylline are: (1)ACD/LogP: 1.083; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.48; (4)ACD/LogD (pH 7.4): 0.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00 ; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 12.49; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 81.91 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 107.952 cm3; (15)Molar Volume: 305.997 cm3; (16)Polarizability: 42.795×10-24cm3; (17)Surface Tension: 49.799 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 328.148 °C; (20)Enthalpy of Vaporization: 96.466 kJ/mol; (21)Boiling Point: 618.981 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N(c1nc(n(c1C(=O)N2C)CCN(CC)CCO)Cc3ccccc3)C
(2) InChI: InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
(3) InChIKey: VVUYEFBRTFASAH-UHFFFAOYSA-N