7-[3-(4-Ethylphenoxy)-2-hydroxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
476479-90-0- Standard SMILES
CCc1ccc(OCC(O)Cn2c(NCCCOC)nc3c2c(=O)[nH]c(=O)n3C)cc1- InChIKey
PAPBCVLUDJGDAX-UHFFFAOYSA-N- Molecular formula
- C21H29N5O5
- Average molar mass
- 431.5 g/mol
- Monoisotopic mass
- 431.21686904
Names & identifiers
- Preferred name
- 7-[3-(4-Ethylphenoxy)-2-hydroxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
- English name
- SALOR-INT L213721-1EA
- Molecular formula
- C21H29N5O5
- Molecular weight
- 431.49
Names & synonyms
476479-90-07-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-(3-(4-ethylphenoxy)-2-hydroxypropyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:545066631-774-37-(3-(4-ethylphenoxy)-2-hydroxypropyl)-8-((3-methoxypropyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneSTK562077AKOS005487817AKOS0244077457-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dioneAB00685802-01
Show more names
SALOR-INT L213721-1EA1H-Purine-2,6-dione, 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3,7-dihydro-8-[(3-methoxypropyl)amino]-3-methyl-
F1289-00087-[3-(4-ethylphenoxy)-2-hydroxypropyl]-6-hydroxy-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-2H-purin-2-one
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 9.55 · 9.55±0.70(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H301-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
- H319-H301-H335-H315
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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