Basic information
- CAS
608-10-6- Standard SMILES
O=C(O)CCSc1ncnc2nc[nH]c12- InChIKey
CSOKIZRBAMNJDO-UHFFFAOYSA-N- Molecular formula
- C8H8N4O2S
- Average molar mass
- 224.24 g/mol
- Monoisotopic mass
- 224.03679668
Names & identifiers
- Preferred name
- 6-(2-Carboxyethylthio)purine
- IUPAC
- 3-(7H-purin-6-ylsulfanyl)propanoic acid
- English name
- 3-(9H-purin-6-ylsulfanyl)propanoic acid
- Molecular formula
- C8H8N4O2S
- Molecular weight
- 224.24
Names & synonyms
3-(9H-purin-6-ylsulfanyl)propanoic acid608-10-6Propionic acid, 3-(purin-6-ylthio)-6-(2-Carboxyethylthio)purinePropanoic acid, 3-(1H-purin-6-ylthio)-3-(7H-Purin-6-ylthio)propionic acidNSC 22242NSC-22242BRN 0616853U5WO03O9P8AI3-502573-(9H-purin-6-ylthio)propanoic acid
Show more names
Propanoic acid, 3-(9H-purin-6-ylthio)-DTXSID20209639PROPIONIC ACID, 3-(PURINYLTHIO)-RefChem:539180DTXCID20132130Propanoic acid, 3-(1H-purin-6-ylthio)-(9CI)819-695-43-(7H-purin-6-ylsulfanyl)propanoic acid
Database identifiers
- CAS
608-10-6- PubChem CID
- 69096
- DTXSID
DTXSID20209639- ChEMBL
CHEMBL529139- UNII
- U5WO03O9P8
- EC Number
- 819-695-4
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 233 · 233-234 °C
- Boiling point
- 418.2 · 418.2±55.0 °C(Predicted)
- Density
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- pka
- 4.34 · 4.34±0.10(Predicted)
- FDA UNII
- 5 WO03O9P8 · U5WO03O9P8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- 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 2 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
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers3 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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