ChemicalBook--->CAS DataBase List--->135481-57-1

135481-57-1

135481-57-1 Structure

135481-57-1 Structure
IdentificationBack Directory
[Name]

6-BENZYL-5,6,7,8-TETRAHYDRO-1H-PYRIDO[4,3-D]PYRIMIDINE-2,4-DIONE
[CAS]

135481-57-1
[Synonyms]

NSC 525977
6-Benzyl-5,6,7,8-tetrahyd...
6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)
6-BENZYL-5,6,7,8-TETRAHYDRO-1H-PYRIDO[4,3-D]PYRIMIDINE-2,4-DIONE
6-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyriMidine-2,4-dione
6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyriMidin-2,4(1H,3H)-dione
6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
6-(phenylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione 95%
5,6,7,8-Tetrahydro-6-(phenylmethyl)pyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
Pyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione, 5,6,7,8-tetrahydro-6-(phenylmethyl)-
[Molecular Formula]

C14H15N3O2
[MDL Number]

MFCD06657750
[MOL File]

135481-57-1.mol
[Molecular Weight]

257.29
Chemical PropertiesBack Directory
[density ]

1.33
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

10.04±0.20(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
[InChIKey]

CTFWHSOMLHCMRJ-UHFFFAOYSA-N
[SMILES]

C1(=O)NC(=O)C2CN(CC3=CC=CC=C3)CCC=2N1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[HS Code ]

2933399990
Questions And AnswerBack Directory
[Application]

6-Benzyl-5,6,7,8-tetrahydro-1H-piperidino[4,3-D]2,4-diamyrimidinone can be used as an organic synthesis intermediate and a pharmaceutical intermediate, mainly in laboratory research and development and chemical production processes.
Spectrum DetailBack Directory
[Spectrum Detail]

6-BENZYL-5,6,7,8-TETRAHYDRO-1H-PYRIDO[4,3-D]PYRIMIDINE-2,4-DIONE(135481-57-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

1-Benzyl-3-ethoxycarbonyl-4-piperidone

41276-30-6

Urea

57-13-6

6-BENZYL-5,6,7,8-TETRAHYDRO-1H-PYRIDO[4,3-D]PYRIMIDINE-2,4-DIONE

135481-57-1

GENERAL STEPS: Ethyl 1-benzyl-4-piperidone-3-carboxylate (10.0 g, 33.5 mmol) was dissolved in anhydrous ethanol (150.0 mL), followed by the sequential addition of urea (10.0 g, 167.0 mmol) and sodium methanol (22.7 g, 118.0 mmol). The reaction mixture was stirred under heated reflux conditions for 24 hours. Upon completion of the reaction, the mixture was cooled to 0 °C and the precipitated solid was collected by filtration. The resulting solid was suspended in deionized water, and the pH was adjusted to 6.0 by slowly adding 6.0 mol/L hydrochloric acid solution. After continued stirring at room temperature for 1 h, the crystals were separated by filtration and dried under vacuum to afford 6-phenylmethyl-5,6,7,8-tetrahydro-1H-piperidino[4,3-D]2,4-dihydropyrimidinone (6.5 g, 75% yield), which was ready to use in the subsequent reaction without further purification. subsequent reaction without further purification. Thin-layer chromatography (TLC) analysis: Rf = 0.1 (Expanding agent: ethyl acetate/methanol=5:1); Melting point: 293 °C; 1H NMR (300 MHz, CDCl3, δ ppm): 2.43-2.45 (m, 2H), 2.51-2.52 (m, 2H), 3.01 (s, 2H), 3.53 (s, 2H), 7.23- 7.41 (m, 5H). 7.41 (m, 5H), 10.21 (s, 1H), 11.01 (s, 1H).

[References]

[1] European Journal of Medicinal Chemistry, 2014, vol. 79, p. 399 - 412
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 23, p. 10498 - 10519
[3] Patent: EP1537879, 2005, A1. Location in patent: Page/Page column 61
[4] Patent: EP1547616, 2005, A1. Location in patent: Page/Page column 65
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