8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
397282-86-9- Standard SMILES
Cc1ccc(Cn2c(SCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1- InChIKey
HSIRKIHZKLKHTO-UHFFFAOYSA-N- Molecular formula
- C18H22N4O3S
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.14126175
Names & identifiers
- Preferred name
- 8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
- English name
- SALOR-INT L213950-1EA
- Molecular formula
- C18H22N4O3S
- Molecular weight
- 374.46
Names & synonyms
397282-86-98-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dioneRefChem:547255633-529-6Oprea1_674117STL006876AKOS022092852EU-0039511SR-01000444238SR-01000444238-18-((2-Hydroxypropyl)thio)-1,3-dimethyl-7-(4-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
Show more names
SALOR-INT L213950-1EA1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxypropyl)thio]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-
Database identifiers
- CAS
397282-86-9- PubChem CID
- 3901398
- EC Number
- 633-529-6
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Boiling point
- 606.6 · 606.6±65.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 14.25 · 14.25±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · 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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- 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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