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62458-96-2

62458-96-2 Structure

62458-96-2 Structure
IdentificationBack Directory
[Name]

7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE
[CAS]

62458-96-2
[Synonyms]

7-benzyl-5
4-d]pyriMidin-4(4aH)-one
7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyriMidin-4-ol
7-benzyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyriMidin-4-one
7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)
7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(4aH)-one
5,6,7,8-Tetrahydro-7-(phenylmethyl)pyrido[3,4-d]pyrimidin-4(
7-Benzyl-5,6,7,8-tetrahydro-4aH-pyrido[3,4-d]pyrimidin-4-one
7-BENZYL-5,6,7,8-TETRAHYDROPYRIDO[3,4-D]PYRIMIDIN-4(3H)-ONE HCL
5,6,7,8-Tetrahydro-7-(phenylmethyl)pyrido[3,4-d]pyrimidin-4(4aH)-one
Pyrido[3,4-d]pyrimidin-4(3H)-one,5,6,7,8-tetrahydro-7-(phenylmethyl)-
Pyrido[3,4-d]pyrimidin-4(4aH)-one, 5,6,7,8-tetrahydro-7-(phenylmethyl)-
7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE
7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyriMidin-4(3H)-one hydrochloride
7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE ISO 9001:2015 REACH
[Molecular Formula]

C14H15N3O
[MDL Number]

MFCD09030048
[MOL File]

62458-96-2.mol
[Molecular Weight]

241.29
Chemical PropertiesBack Directory
[Melting point ]

198 °C
[Boiling point ]

406.5±55.0 °C(Predicted)
[density ]

1.27
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

7.77±0.20(Predicted)
[Appearance]

Light brown to brown Solid
[InChI]

InChI=1S/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
[InChIKey]

NBOPLUXBZUJFHI-UHFFFAOYSA-N
[SMILES]

C1NC(=O)C2CCN(CC3=CC=CC=C3)CC=2N=1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
Hazard InformationBack Directory
[Synthesis]

Formamidine acetate

3473-63-0

Ethyl N-benzyl-3-oxo-4-piperidine-carboxylate hydrochloride

52763-21-0

7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE

62458-96-2

To a mixed solution of sodium methanolate (25 wt% methanol solution, 67.6 mL, 296 mmol) and methanol (70 mL) was sequentially added formamidine acetate (11.00 g, 106 mmol) and ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride (25.16 g, 84 mmol) at 25 °C. The reaction mixture was stirred continuously at 25°C for 20 hours. Upon completion of the reaction, the mixture was cooled to 0 °C, water (90 mL) was added followed by slow dropwise addition of acetic acid (6.05 mL, 106 mmol) and stirring was continued at 25 °C for 3 hours. Most of the methanol was removed by distillation under reduced pressure and the reaction mixture was concentrated. The resulting suspension was filtered and the solid product was collected, washed with water and dried under vacuum to afford 7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one (16.10 g, 79% yield) as a white solid.LC/MS analysis showed: m/z 242.06 ([M+H]+), retention time 0.598 min (Method 12). .1H-NMR (500 MHz, CDCl3) δ 12.61 (broad single peak, 1H), 7.99 (single peak, 1H), 7.38-7.26 (multiple peaks, 5H), 3.73 (multiple peaks, 2H), 3.50 (multiple peaks, 2H), 2.74 (multiple peaks, 2H), 2.66 (multiple peaks, 2H).

[References]

[1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 1, p. 160 - 167
[2] Patent: WO2009/158396, 2009, A1. Location in patent: Page/Page column 67
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 18, p. 5019 - 5024
[4] Patent: US2008/275052, 2008, A1. Location in patent: Page/Page column 45
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