8-Propyloxycaffeine
Basic information
- CAS
1818-66-2- Standard SMILES
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
GWQATCITTRTTPB-UHFFFAOYSA-N- Molecular formula
- C11H16N4O3
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.12224039
Names & identifiers
- Preferred name
- 8-Propyloxycaffeine
- IUPAC
- 1,3,7-trimethyl-8-propoxypurine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-propoxy-
- Molecular formula
- C11H16N4O3
- Molecular weight
- 252.27
Names & synonyms
8-Propyloxycaffeine1818-66-2UNII-P5V084Y5X1P5V084Y5X1NSC 8816NSC-8816PROPYLOXYCAFFEINE, 8-DTXSID701711901H-Purine-2,6(3H,7H)-dione, 1,3,7-trimethyl-8-propoxy-RefChem:107345DTXCID00936811H-Purine-2,6(3H,7H)-dione, 1,3,7-trimethyl-8-propoxy-(9CI)
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-propoxy-
1,3,7-trimethyl-8-propoxypurine-2,6-dioneMLS0007378981,3,7-trimethyl-8-propoxy-3,7-dihydro-1H-purine-2,6-dioneNSC8816Oprea1_863304CHEMBL1470554HMS2884M20AKOS024405821
Database identifiers
- CAS
1818-66-2- PubChem CID
- 64116
- DTXSID
DTXSID70171190- ChEMBL
CHEMBL1470554- UNII
- P5V084Y5X1
- EC Number
- 115-065-1
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Boiling point
- 412.4 · 412.4±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- -0.71 · -0.71±0.70(Predicted)
- FDA UNII
- 5 V084Y5X1 · P5V084Y5X1
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%)
Suppliers
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Related reactions
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Compound notes
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