7-(2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl)-8-((2-hydroxyethyl)(methyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
476482-73-2- Standard SMILES
CN(CCO)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2s1- InChIKey
NEFLQCQYUUBRJM-UHFFFAOYSA-N- Molecular formula
- C18H20N6O3S2
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.10383087
Names & identifiers
- Preferred name
- 7-(2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl)-8-((2-hydroxyethyl)(methyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-3-methylpurine-2,6-dione
- English name
- SALOR-INT L218111-1EA
- Molecular formula
- C18H20N6O3S2
- Molecular weight
- 432.52
Names & synonyms
476482-73-27-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[(2-hydroxyethyl)(methyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-(2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl)-8-((2-hydroxyethyl)(methyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:545001648-479-07-(2-(Benzo[d]thiazol-2-ylthio)ethyl)-8-((2-hydroxyethyl)(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[(2-hydroxyethyl)(methyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneSTL336802AKOS022112215SALOR-INT L218111-1EA1H-Purine-2,6-dione, 7-[2-(2-benzothiazolylthio)ethyl]-3,7-dihydro-8-[(2-hydroxyethyl)methylamino]-3-methyl-
Database identifiers
- CAS
476482-73-2- PubChem CID
- 3738951
- EC Number
- 648-479-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 628
Physicochemical properties
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 9.5 · 9.50±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · 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
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-H335-H315
- Precautionary statements
- 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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