6-(Octylthio)purine
Basic information
- CAS
6974-89-6- Standard SMILES
CCCCCCCCSc1ncnc2nc[nH]c12- InChIKey
YUEJEKKOQIRLNK-UHFFFAOYSA-N- Molecular formula
- C13H20N4S
- Average molar mass
- 264.39 g/mol
- Monoisotopic mass
- 264.14086783
Names & identifiers
- Preferred name
- 6-(Octylthio)purine
- IUPAC
- 6-octylsulfanyl-7H-purine
- English name
- 6-(Octylthio)-7H-purine
- Molecular weight
- 0
Names & synonyms
6-(Octylthio)purinePurine, 6-(octylthio)-NSC 220266-n-OctylmercaptopurineBRN 0019439Purine, 6-octylthio-DTXSID902200384-26-00-01984 (Beilstein Handbook Reference)RefChem:104111DTXCID90142529654-602-9YUEJEKKOQIRLNK-UHFFFAOYSA-N
Show more names
1H-Purine, 6-(octylthio)-7H-Purine, 6-(octylthio)-6-octylsulfanyl-7H-purine6-(Octylthio)-7H-purine6974-89-66-(Octylthio)-9H-purine6-(OCTYLSULFANYL)-7H-PURINESCHEMBL8642694
Database identifiers
- CAS
6974-89-6- PubChem CID
- 95177
- DTXSID
DTXSID90220038- EC Number
- 654-602-9
- Nikkaji
- J51.164A
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H413-H319-H335
- 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, P273, 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 38 reports by companies from 1 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
- H315-H413-H319-H335
- 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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