CAS No.706779-91-1,Pimavanserin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	706779-91-1
Name:	Pimavanserin
Article Data:	39

Formula:	C₂₅H₃₄FN₃O₂
Molecular Weight:	427.562
Synonyms:	N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide;1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea;
EINECS:	1806241-263-5
Density:	1.15 g/cm³
Melting Point:	100-103 oC
Boiling Point:	604.222 °C at 760 mmHg
Flash Point:	319.222 °C
Appearance:	Pale Yellow to Pale Orange Solid
Hazard Symbols:	Xi
Safety:	24/25
PSA:	44.81000
LogP:	4.99530

Synthetic route

: 1-[4-(2-methylpropyloxy)phenyl]methanamino acetate

: C18H24FN4O(1+)*I(1-)

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
In toluene at 50℃; for 15h;	100%

: 359878-47-0
N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

: 4734-09-2
1-[4-(2-methylpropyloxy)phenyl]methanamine

: 530-62-1
1,1'-carbonyldiimidazole

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
Stage #1: 1-[4-(2-methylpropyloxy)phenyl]methanamine; 1,1'-carbonyldiimidazole In toluene at 20℃; for 1h; Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In toluene at 50℃; for 15h;	96%
Stage #1: 1-[4-(2-methylpropyloxy)phenyl]methanamine; 1,1'-carbonyldiimidazole In dichloromethane at 0 - 5℃; for 0.5h; Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In dichloromethane at 18 - 22℃; for 12h; Temperature;	85%

...Expand

: N-(4-(2-methylpropyloxy)phenylmethyl)imidazol-1-ylcarboxamide

: N-(4-fluorobenzyl)-1-methylpiperidine-4-amine dihydrochloride

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
With potassium carbonate at 65 - 70℃; for 18h;	95.6%

: 359878-47-0
N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

: 74124-79-1
di(succinimido) carbonate

: 4734-09-2
1-[4-(2-methylpropyloxy)phenyl]methanamine

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
Stage #1: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine; di(succinimido) carbonate With 4-methyl-morpholine In dichloromethane at -5 - 25℃; for 5h; Stage #2: 1-[4-(2-methylpropyloxy)phenyl]methanamine In dichloromethane at 25℃; for 10h; Solvent; Temperature; Time;	95%

...Expand

: 1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)thiourea

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
With silver carbonate In acetonitrile at 20℃; for 24h; Reagent/catalyst; Green chemistry;	94.2%

: 359878-47-0
N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

: N-(4-isobutoxybenzyl)carbamic acid phenyl ester

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
With potassium carbonate In toluene at 90℃; for 24h; Reagent/catalyst; Temperature;	92%
With triethylamine In ethanol for 6h; Reflux;	91%
With triethylamine In ethanol for 12h; Reflux; Green chemistry;	84.5%

: 1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea

: 18962-07-7
4-isobutoxybenzaldehyde

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
Stage #1: 1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea; 4-isobutoxybenzaldehyde With titanium(IV) isopropylate In tetrahydrofuran at 20℃; for 10h; Stage #2: With sodium tetrahydroborate at -5 - 0℃; for 6h;	92%
With 1,1,3,3-Tetramethyldisiloxane; trifluoroacetic acid In toluene for 24h; Reagent/catalyst; Solvent; Time; Inert atmosphere;	82%

: 4-isobutoxybenzylamine acetate

: N-(4-fluorobenzyl)-1-methylpiperidin-4-amine oxalate

: 530-62-1
1,1'-carbonyldiimidazole

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
Stage #1: 4-isobutoxybenzylamine acetate; 1,1'-carbonyldiimidazole With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 5℃; for 0.5h; Stage #2: N-(4-fluorobenzyl)-1-methylpiperidin-4-amine oxalate With N-ethyl-N,N-diisopropylamine In dichloromethane at 15 - 25℃; for 10h;	90.4%

...Expand

: 359878-47-0
N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

: 4-isobutoxybenzylamine acetate

: 530-62-1
1,1'-carbonyldiimidazole

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
Stage #1: 4-isobutoxybenzylamine acetate; 1,1'-carbonyldiimidazole With triethylamine In dichloromethane at 0 - 5℃; for 0.5h; Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In dichloromethane at 15 - 25℃; for 8h;	90.3%

...Expand

: 4734-09-2
1-[4-(2-methylpropyloxy)phenyl]methanamine

: phenyl (4-fluorobenzyl)(1-methylpiperidin-4-yl)carbamate

: 706779-91-1
N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions

Conditions	Yield
With N,N'-bis(4-isobutoxybenzyl)urea; potassium carbonate In toluene at 65 - 80℃; for 5h; Reagent/catalyst; Temperature;	90%
With triethylamine In acetonitrile at 50 - 60℃; for 12h;	75%

Raw Materials

359878-47-0

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History

As of April 2009, pimavanserin is in Phase III clinical trials for the treatment of Parkinson's disease psychosis, and is in Phase II trials for adjunctive treatment of schizophrenia alongside an antipsychotic medication.

Specification

The Pimavanserin, with the CAS registry number 706779-91-1, is also known as N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₂₅H₃₄FN₃O₂ and molecular weight is 427.55. What's more, both its IUPAC name and systematic name are the same which is called 1-[(4-Fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea. Pimavanserin is a drug developed by Acadia Pharmaceuticals which acts as an inverse agonist on the serotonin receptor subtype 5-HT_2A, with 10x selectivity over 5-HT_2C, and no significant affinity or activity at 5-HT_2B or dopamine receptors. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Pimavanserin are: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 44; (7)ACD/KOC (pH 5.5): 9 ; (8)ACD/KOC (pH 7.4): 173; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.81 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 122.952 cm³; (15)Molar Volume: 371.779 cm³; (16)Surface Tension: 47.65 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 319.222 °C; (19)Enthalpy of Vaporization: 89.857 kJ/mol; (20)Boiling Point: 604.222 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)CN(C(=O)NCc2ccc(OCC(C)C)cc2)C3CCN(C)CC3
(2) InChI: InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
(3) InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N