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Name	5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one	EINECS	N/A
CAS No.	120014-30-4	Density	1.116 g/cm³
PSA	47.56000	LogP	2.77730
Solubility	N/A	Melting Point	258-260°C (dec.)
Formula	C₁₇H₂₃NO₃	Boiling Point	454.109 °C at 760 mmHg
Molecular Weight	289.375	Flash Point	228.437 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	22
Molecular Structure		Hazard Symbols	Xn
Synonyms	5,6-Dimethoxy-2-(pyridine-4-Yl)Methylene-Indan-1-one base;5,6-Dimethoxy-2-(piperidin-4-yl)methyl-indan-1-one;5,6-Dimethoxy-2-(pyridin-4-Yl)Methyleneindan-1-one;5,6-Dimethoxy-2-(pyridin-4-yl)-Methyleneindan-1-one;4-[(5,6-Dimethoxy-1-indanone) -2-methyl] piperidine;4-[(5,6-Dimethoxy-1-indanon-2-yl) methyl] piperidine;	Article Data	18

5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one Synthetic route

: 4803-57-0
2-(pyridin-4-yl)methyl-5,6-dimethoxy-1-indanone

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With hydrogen; platinum(IV) oxide In methanol; acetic acid at 20℃; under 2311.54 Torr; for 6h;	99%
With palladium on activated charcoal; hydrogen; acetic acid In methanol	74%
With 5% Pd(II)/C(eggshell); hydrogen; sodium acetate; acetic acid In methanol; dichloromethane at 70 - 75℃; under 4413.43 - 5149.01 Torr; for 10h;	70%

: 120014-06-4
donepezil

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With ammonium formate; palladium 10% on activated carbon In methanol at 20℃; for 3h; Heating / reflux;	97%
With hydrogen In methanol at 20℃; under 760.051 Torr; for 72h;

: 861675-47-0
5,6-dimethoxy-2-(4-piperidinylmethyl)-indan-1-one acetate

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
In water pH=13;	95.3%

: (E)-tert-butyl 4-((5,6-dimethoxy-1-oxo-1H-inden-2(3H)-ylidene)methyl)piperidine-1-carboxylate

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
Stage #1: (E)-tert-butyl 4-((5,6-dimethoxy-1-oxo-1H-inden-2(3H)-ylidene)methyl)piperidine-1-carboxylate With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 20℃; under 760.051 Torr; for 0.333333h; Stage #2: With hydrogenchloride In water; ethyl acetate at 20℃; for 3h;	91%

: 877606-65-0
(E)-5, 6-dimethoxy-2-(pyridin-4-ylmethylene)-2, 3-dihydro-1H-inden-1-one

A: 4803-57-0
2-(pyridin-4-yl)methyl-5,6-dimethoxy-1-indanone

B: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With hydrogen; acetic acid; palladium on activated charcoal In methanol at 60 - 65℃; for 7h;	A n/a B 90%

: 5,6-dimethoxy-3-(pyridine-4-yl)spiro[indene-2,2'-oxiran]-1(3H)-one

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With perchloric acid; 5% Pd(II)/C(eggshell); hydrogen In methanol; dichloromethane at 60 - 65℃; under 4781.22 Torr; for 10h;	90%

: 948550-60-5
tert-butyl 4-((2,3-dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)-methyl)piperidine-1-carboxylate

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
Stage #1: tert-butyl 4-((2,3-dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)-methyl)piperidine-1-carboxylate With hydrogenchloride In ethyl acetate Stage #2: With sodium carbonate In water; ethyl acetate pH=~ 6;	84%
With trifluoroacetic acid In dichloromethane at 0 - 20℃; for 4h;	80%

: (2E)-5,6-dimethoxy-2-(pyridin-4-yl-methylene)indan-1-one-N-oxide

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen In methanol; dichloromethane at 75 - 80℃; under 7355.72 Torr; for 8h;	77%

: 5,6-dimethoxy-3-(pyridine-4-yl)spiro[indene-2,2'-oxiran]-1(3H)-one

A: 844694-83-3
4-((5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl)piperidine

B: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With perchloric acid; palladium 10% on activated carbon; hydrogen In methanol at 70 - 75℃; under 4413.43 - 5149.01 Torr; for 7h;	A 22% B 63%

: 6457-49-4
4-piperidinemethanol

: 2107-69-9
5,6-dimethoxy-1-indanone

: 120014-30-4
debenzyldonepezil

Conditions

Conditions	Yield
With trifuran-2-yl-phosphane; C42H32F3N2O2PPd; lithium hydroxide In neat (no solvent) at 100℃; for 48h; Schlenk technique; Sealed tube; Inert atmosphere; Green chemistry; chemoselective reaction;	51%

5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one Specification

The 5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one with CAS registry number of 120014-30-4 is also known as 4-[(5,6-Dimethoxy-1-indanon-2-yl) methyl] piperidine. The IUPAC name is 5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one. It belongs to product categories of (Intermediate of donepezil); Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Print Catalog. In addition, the formula is C₁₇H₂₃NO₃ and the molecular weight is 289.37. This chemical can be used as intermediates of organic synthesis and pharmaceutical synthesis. It's also can be used for synthesis of donepezil.

Physical properties about 5,6-Dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 81.013 cm³; (14)Molar Volume: 259.136 cm³; (15)Surface Tension: 39.601 dyne/cm; (16)Density: 1.117 g/cm³; (17)Flash Point: 228.437 °C; (18)Enthalpy of Vaporization: 71.363 kJ/mol; (19)Boiling Point: 454.109 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC
2. InChI: InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
3. InChIKey: PGBZORAISITZTF-UHFFFAOYSA-N

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