Identification Chemical Properties Safety Data Hazard Information Spectrum Detail Supplier Related Products

3605-01-4

Name 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
CAS 3605-01-4
EINECS(EC#) 222-764-6
Molecular Formula C16H18N4O2
MDL Number MFCD00868264
Molecular Weight 298.34
MOL File 3605-01-4.mol

Chemical Properties

Melting point  98°
Boiling point  439.76°C (rough estimate)
density  1.1183 (rough estimate)
refractive index  1.6000 (estimate)
storage temp.  2-8°C
solubility  Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 7.17±0.10(Predicted)
color  White
Merck  14,7493
InChI InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
InChIKey OQDPVLVUJFGPGQ-UHFFFAOYSA-N
SMILES C1(N2CCN(CC3=CC=C4OCOC4=C3)CC2)=NC=CC=N1
CAS DataBase Reference 3605-01-4(CAS DataBase Reference)

Safety Data

RTECS  UV9704000
HS Code  2933.59.8000
Toxicity
LD50 in mice (mg/kg): 88 i.v., 690 i.p., 1460 orally (Laubie)

Hazard Information

Supplier