7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
838876-89-4- Standard SMILES
CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
LLDTTYKVDVOEIZ-UHFFFAOYSA-N- Molecular formula
- C14H21N5O3
- Average molar mass
- 307.35 g/mol
- Monoisotopic mass
- 307.16443955
Names & identifiers
- Preferred name
- 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
- English name
- 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
- Molecular formula
- C14H21N5O3
- Molecular weight
- 307.35
Names & synonyms
838876-89-47-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dioneSTK847833AKOS000723284CCG-131839EU-0060013ST50289316SR-01000302292SR-01000302292-1F0634-0010Z235486162
Show more names
1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-8-(4-morpholinylmethyl)-
7-ethyl-1,3-dimethyl-8-(morpholinomethyl)-1H-purine-2,6(3H,7H)-dione7-ETHYL-1,3-DIMETHYL-8-(4-MORPHOLINYLMETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine-2,6-dione7-ethyl-1,3-dimethyl-8-(morpholinomethyl)-3,7-dihydro-1H-purine-2,6-dione7-ethyl-1,3-dimethyl-8-[(morpholin-4-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
838876-89-4- PubChem CID
- 853503
- EC Number
- 120-406-2
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 70.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Boiling point
- 504.8 · 504.8±60.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 5.48 · 5.48±0.10(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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