Basic information
- CAS
5417-84-5- Standard SMILES
CCSc1ncnc2nc[nH]c12- InChIKey
XTJLAIOQORFEOI-UHFFFAOYSA-N- Molecular formula
- C7H8N4S
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.04696745
Overview
6-Ethylthiopurine is a thiopurine.
Names & identifiers
- Preferred name
- 6-Ethylmercaptopurine
- IUPAC
- 6-ethylsulfanyl-7H-purine
- English name
- 6-Ethylmercaptopurine
- Molecular formula
- C7H8N4S
- Molecular weight
- 180.23
Names & synonyms
6-Ethylmercaptopurine5417-84-56-Ethylthiopurine6-(Ethylthio)purine6-ethylsulfanyl-7H-purinePurine, 6-(ethylthio)-1H-Purine, 6-(ethylthio)-BS3UBK0V8YNSC-11588DTXSID40202521RefChem:104616DTXCID70125012
Show more names
6-(ethylthio)-purin9H-Purine, 6-(ethylthio)-Mercaptopurine Impurity 16
622-166-96-Ethyl-MP6-Ethyl MP6-(ethylthio)-7H-purineQA 696-(ethylsulfanyl)-9H-purineNSC 11588AI3-50227
Database identifiers
- CAS
5417-84-5- PubChem CID
- 94971
- DTXSID
DTXSID40202521- ChEMBL
CHEMBL326496- ChEBI
CHEBI:34469- UNII
- BS3UBK0V8Y
- EC Number
- 622-166-9
- Nikkaji
- J381.490D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 196 °C · 196 °C
- Boiling point
- 281.5 · 281.5±50.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 8.17 · 8.17±0.20(Predicted)
- FDA UNII
- 3 UBK0V8Y · BS3UBK0V8Y
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 281 · P281
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40
- Safety Statements
- 22 · 22-36
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 8535000 · UO8535000
- Toxicity
- 50 parenteral · LD50 parenteral in mouse: 164mg/kg
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
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, 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.
Hazard information
Hazard Classes and CategoriesCarc. 2 (100%)
Safety data
- wgk
- 3
- rtecs
- UO8535000
- ridadr
- UN 2811 6.1/PG 3
- Toxicity
- LD50 parenteral in mouse: 164mg/kg
- risk_code
- 40
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-36
- Hazard statements
- H351
- Precautionary statements
- P281
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers12 total
广州理文科技有限公司18028686850 · [email protected]
杭州六可生物科技有限公司+86-571-86912261 19975279805 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
安泰精细化工技术有限公司18503026267 · [email protected]
湖南嘉航医药科技有限公司85567275 18932438858 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
上海梅凯科技有限公司15300790979 18964014359 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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