Basic information
- CAS
37425-32-4- Standard SMILES
COc1ccccc1-n1cnc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21- InChIKey
UOAQKWOXMVOBEN-UHFFFAOYSA-N- Molecular formula
- C24H24N6O3
- Average molar mass
- 444.5 g/mol
- Monoisotopic mass
- 444.19098865
Names & identifiers
- Preferred name
- 9H-Purine, 9-(o-methoxyphenyl)-6-(4-piperonyl-1-piperazinyl)-
- IUPAC
- 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-(2-methoxyphenyl)purine
- English name
- 6-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-9-(2-methoxyphenyl)-9H-purine
- Molecular formula
- C24H24N6O3
- Molecular weight
- 444.49
Names & synonyms
37425-32-4BRN 11959809H-Purine, 9-(o-methoxyphenyl)-6-(4-piperonyl-1-piperazinyl)-DTXSID201908715-26-17-00087 (Beilstein Handbook Reference)6-(4-(3,4-Methylenedioxybenzyl)-1-piperazinyl)-9-(o-methoxyphenyl)-9H-purineRefChem:313600DTXCID601133626-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-9-(2-methoxyphenyl)-9H-purine6-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-9-(2-methoxyphenyl)-9H-purine6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-(2-methoxyphenyl)purineDB-263771
Show more names
6-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-9-(2-methoxyphenyl)-9H-purine9H-Purine, 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-9-(2-methoxyphenyl)-
6-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl ]-9-(2-methoxyphenyl)-9H-purine
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 650
Physicochemical properties
- Boiling point
- 650.8 · 650.8±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 6.85 · 6.85±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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