1,3-Dimethyl-7-(2-phenylethyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
476480-29-2- Standard SMILES
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1- InChIKey
KXXFCRSCKMDVCM-UHFFFAOYSA-N- Molecular formula
- C18H22N4O3
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.16919058
Names & identifiers
- Preferred name
- 1,3-Dimethyl-7-(2-phenylethyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-7-(2-phenylethyl)-8-propoxypurine-2,6-dione
- English name
- SALOR-INT L214507-1EA
- Molecular formula
- C18H22N4O3
- Molecular weight
- 342.39
Names & synonyms
1,3-dimethyl-7-(2-phenylethyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione476480-29-2RefChem:414660631-717-21,3-Dimethyl-7-phenethyl-8-propoxy-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-7-(2-phenylethyl)-8-propoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dioneSTL344965AKOS000580366ST502785161,3-dimethyl-7-(2-phenylethyl)-8-propoxy-1,3,7-trihydropurine-2,6-dioneSALOR-INT L214507-1EA1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-phenylethyl)-8-propoxy-
Database identifiers
- CAS
476480-29-2- PubChem CID
- 3333230
- EC Number
- 631-717-2
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Boiling point
- 523.8 · 523.8±60.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- -0.65 · -0.65±0.70(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H335-H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H315-H319-H335-H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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