Basic information
- CAS
585552-29-0- Standard SMILES
Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O- InChIKey
AFGQVRSBUODAPP-UHFFFAOYSA-N- Molecular formula
- C19H22ClN5O3
- Average molar mass
- 403.9 g/mol
- Monoisotopic mass
- 403.1411173
Names & identifiers
- Preferred name
- 7-(4-chlorobenzyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Names & synonyms
7-(4-chlorobenzyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione585552-29-0HMS5176K19STL003021AKOS000721900CCG-1318597-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dioneST50283478F0634-0201Z2354863167-(4-chlorobenzyl)-1,3-dimethyl-8-(morpholinomethyl)-1H-purine-2,6(3H,7H)-dione7-(4-chlorobenzyl)-1,3-dimethyl-8-(morpholinomethyl)-3,7-dihydro-1H-purine-2,6-dione
Show more names
7-(4-CL-BENZYL)-1,3-DI-ME-8-(4-MORPHOLINYLMETHYL)3,7-DIHYDRO-1H-PURINE-2,6-DIONE7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydr opurine-2,6-dione7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(morpholin-4-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
585552-29-0- PubChem CID
- 978615
- EC Number
- 120-359-8
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 70.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 594
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]
P264, P270, P301+P316, P321, P330, 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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