Ethyl [(4-cyano-1-ethyl-5,6,7,8-tetrahydro-3-isoquinolinyl)thio]acetate
Basic information
- CAS
95546-60-4- Standard SMILES
CCOC(=O)CSc1nc(CC)c2c(c1C#N)CCCC2- InChIKey
VOVINWJWVIWADL-UHFFFAOYSA-N- Molecular formula
- C16H20N2O2S
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.12454906
Names & identifiers
- Preferred name
- Ethyl [(4-cyano-1-ethyl-5,6,7,8-tetrahydro-3-isoquinolinyl)thio]acetate
- IUPAC
- ethyl 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Names & synonyms
DTXSID401147558AKOS024342592ethyl [(4-cyano-1-ethyl-5,6,7,8-tetrahydro-3-isoquinolinyl)thio]acetate95546-60-4ST50560335ethyl 2-(4-cyano-1-ethyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetateEthyl 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydro-3-isoquinolinyl)thio]acetateEthyl [(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Database identifiers
- CAS
95546-60-4- PubChem CID
- 4145641
- DTXSID
DTXSID401147558- EC Number
- 151-387-9
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 406
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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