7-Benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
Basic information
- CAS
106306-87-0- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2Cc1ccccc1- InChIKey
ROWQWDCJHZGBIX-UHFFFAOYSA-N- Molecular formula
- C18H21N5O2
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.16952493
Names & identifiers
- Preferred name
- 7-Benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
- IUPAC
- 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
- English name
- 7-benzyl-3-methyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C18H21N5O2
- Molecular weight
- 339.39
Names & synonyms
106306-87-07-Benzyl-3-methyl-8-piperidin-1-yl-3,7-dihydro-purine-2,6-dione7-benzyl-3-methyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione7-benzyl-3-methyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione7-benzyl-3-methyl-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dioneOprea1_211356Oprea1_329292F0017-0735STK8344327-benzyl-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dioneAKOS000576877
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(phenylmethyl)-8-(1-piperidinyl)-
CCG-105776AG-690/09707015
Database identifiers
- CAS
106306-87-0- PubChem CID
- 679995
- EC Number
- 153-345-5
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Melting point
- 218 · 218-220 °C
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 9.53 · 9.53±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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