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76778-22-8

Basic Information
CAS No.: 76778-22-8
Name: 1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride
Molecular Structure:
Molecular Structure of 76778-22-8 (1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride)
Formula: C28H34N2O
Molecular Weight: 414.591
Synonyms: GBR 12935;
Density: 1.067 g/cm3
Boiling Point: 540.6 °C at 760 mmHg
Flash Point: 143.9 °C
PSA: 90.31000
LogP: 4.63060
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  • 76778-22-8  C28H34N2O  1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride

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  • 76778-22-8  C28H34N2O  1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride

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Specification

The GBR 12935 dihydrochloride, with the CAS registry number 76778-22-8, is also known as 1-(2 (Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine. It belongs to the product category of Dopamine Receptor. This chemical's molecular formula is C28H34N2O and molecular weight is 414.582. Its IUPAC name is called 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine. GBR 12935 dihydrochloride is a piperazine derivative which is a potent and selective dopamine reuptake inhibitor. GBR 12935 dihydrochloride is now widely used in animal research into Parkinson's disease and the dopamine pathways in the brain.

Physical properties of GBR 12935 dihydrochloride: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 4.95; (5)ACD/BCF (pH 5.5): 111.2; (6)ACD/BCF (pH 7.4): 3076.13; (7)ACD/KOC (pH 5.5): 349.43; (8)ACD/KOC (pH 7.4): 9665.96; (9)#H bond acceptors: 3; (10)Index of Refraction: 1.576; (11)Molar Refractivity: 128.61 cm3; (12)Molar Volume: 388.3 cm3; (13)Surface Tension: 42.8 dyne/cm; (14)Density: 1.067 g/cm3; (15)Flash Point: 143.9 °C; (16)Enthalpy of Vaporization: 81.82 kJ/mol; (17)Boiling Point: 540.6 °C at 760 mmHg; (18)Vapour Pressure: 9.46E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
(2)InChI: InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
(3)InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N