1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,hydrochloride supplier

Name
bamifylline hydrochloride
EINECS 243-967-6
CAS No. 20684-06-4
Density
Solubility
Melting Point 185-186°
Formula C₂₀H₂₇N₅O₃•HCl
Boiling Point 619 °C at 760 mmHg
Molecular Weight 421.93
Flash Point 328.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,monohydrochloride (9CI);Theophylline,8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-, monohydrochloride (8CI);Bamifylline hydrochloride;Bamifylline monohydrochloride;Benzethamophylline hydrochloride;
PSA 85.29000
LogP 1.14070

1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,hydrochloride Specification

The 1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,hydrochloride is an organic compound with the formula C₂₀H₂₇N₅O₃•HCl. The systematic name of this chemical is 8-Benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione hydrochloride. With the CAS registry number 20684-06-4, it is also named as 7-(N-(β-Hydroxyethyl)-N-ethyl)-aminoethyl-8-benzyl-theophylline hydrochloride. Besides, its molecular weight is 421.93.

The physical properties of 1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,hydrochloride are: (1)ACD/LogP: 1.13; (2)ACD/LogD (pH 5.5): -1.44; (3)ACD/LogD (pH 7.4): 0.26; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 13.12; (8)#H bond acceptors: 8; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 70.91 Å²; (12)Flash Point: 328.1 °C; (13)Enthalpy of Vaporization: 96.47 kJ/mol; (14)Boiling Point: 619 °C at 760 mmHg; (15)Vapour Pressure: 3.51E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2N(c1nc(n(c1C(=O)N2C)CCN(CC)CCO)Cc3ccccc3)C
(2)InChI: InChI=1/C20H27N5O3.ClH/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;1H
(3)InChIKey: PDBXHPORMXSXKO-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C20H27N5O3.ClH/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;1H
(5)Std. InChIKey: PDBXHPORMXSXKO-UHFFFAOYSA-N

Product Name

bamifylline hydrochloride

1H-Purine-2,6-dione,7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-,hydrochloride Specification

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