Basic information
- CAS
577-66-2- Standard SMILES
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
LCYXNYNRVOBSHK-UHFFFAOYSA-N- Molecular formula
- C10H14N4O3
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.10659032
Names & identifiers
- Preferred name
- 8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- IUPAC
- 8-ethoxy-1,3,7-trimethylpurine-2,6-dione
- English name
- 8-Ethoxycaffeine
- Molecular formula
- C10H14N4O3
- Molecular weight
- 238.24
Names & synonyms
8-Ethoxycaffeine577-66-2NSC-8812271190XI988-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dioneDTXSID20206406RefChem:107088DTXCID801288978-ethoxy-1,3,7-trimethylpurine-2,6-dioneCAFFEINE, 8-ETHOXY-EOC1H-Purine-2,6-dione, 8-ethoxy-3,7-dihydro-1,3,7-trimethyl-
Show more names
8-ethoxy-caffeinSALOR-INT L158003-1EA8-ethoxy-1,3,7-trimethyl-xanthine8-ethoxy-1,3,7-trimethyl-purine-2,6-dione8-ethoxy-3,7-dihydro-1,3,7-trimethyl-1h-purine-6-dione3,7-Dihydro-8-ethoxy-1,3,7-trimethyl-1H-purine-2,6-dione
8-ethoxy-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneNSC 8812BRN 0384859UNII-271190XI98ETHOXYCAFFEINE, 8-Oprea1_370046Oprea1_614067SCHEMBL33834
Database identifiers
- CAS
577-66-2- PubChem CID
- 11347
- DTXSID
DTXSID20206406- UNII
- 271190XI98
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 348
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Plant Toxins
Physical DescriptionSolid; [MP Biomedicals MSDS]
Physicochemical properties
- Melting point
- 143 °C · 143°C
- Boiling point
- 380.84 °C · 380.84°C (rough estimate)
- Density
- 1.256 · 1.2560 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- Water Solubility
- 2.991 g/L · 2.991g/L(19 ºC)
- FDA UNII
- 271190 XI98 · 271190XI98
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 56mg/kg
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
Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] May cause irritation; [MP Biomedicals MSDS] See Caffeine.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Toxicity
- LD50 intravenous in mouse: 56mg/kg
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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