6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

CAS NO.：914612-23-0
Empirical Formula: C14H14ClN3
Molecular Weight: 259.73
MDL number: MFCD08273929
SAFETY DATA SHEET (SDS)
Update Date: 2025-07-24 18:12:02

What is 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?

Synthesis

A mixture of 6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one (5.0 g, 0.02 mol), phosphoryl chloride(3.30 mL, 0.035 mol), acetonitrile (80 mL) and DMF (catalytic amount) was heated to at 70° C for 1 hour. The mixture was reduced in vacuo and the remaining black residue was taken up in dichloromethane (250 ml) and poured over ice. The mixture was carefully neutralized with the addition of solid sodium bicarbonate. The layers were separated and the organic dried over sodium sulfate and reduced in vacuo. The mixture was chromatographed using an ethyl acetate: hexanes gradient on an isco flash chromatography system. The combined pure fractions were reduced in vacuo to yield 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine as a yellow oil.

Properties of 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Boiling point:	396.6±42.0 °C(Predicted)
Density	1.273±0.06 g/cm3(Predicted)
storage temp.	under inert gas (nitrogen or Argon) at 2-8°C
pka	5.01±0.20(Predicted)
InChI	InChI=1S/C14H14ClN3/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2

Safety information for 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

InChIKey	RPJAAZOTUXKSEV-UHFFFAOYSA-N
SMILES	C1=NC(Cl)=C2CN(CC3=CC=CC=C3)CCC2=N1

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