Ethyl 3-(3,4-dihydroisoquinolin-2(1H)-YL)-2-oxopropanoate
Basic information
- CAS
565178-77-0- Standard SMILES
CCOC(=O)C(=O)CN1CCc2ccccc2C1- InChIKey
PLWGFTDSFBWPRA-UHFFFAOYSA-N- Molecular formula
- C14H17NO3
- Average molar mass
- 247.29 g/mol
- Monoisotopic mass
- 247.1208434
Names & identifiers
- Preferred name
- Ethyl 3-(3,4-dihydroisoquinolin-2(1H)-YL)-2-oxopropanoate
- IUPAC
- ethyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopropanoate
- English name
- 2(1H)-Isoquinolinepropanoicacid,3,4-dihydro-alpha-oxo-,ethylester(9CI)
- Molecular formula
- C14H17NO3
- Molecular weight
- 247.29
Names & synonyms
565178-77-0ETHYL 3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-2-OXOPROPANOATEDTXSID80368594DB-2520543,4-Dihydro-alpha-oxo-2(1h)-isoquinolinepropanoic acid ethyl ester2(1H)-Isoquinolinepropanoic acid, 3,4-dihydro-α-oxo-, ethyl ester2(1H)-Isoquinolinepropanoicacid,3,4-dihydro-alpha-oxo-,ethylester(9CI)
Database identifiers
- CAS
565178-77-0- PubChem CID
- 2422697
- DTXSID
DTXSID80368594
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 360.7 · 360.7±30.0 °C(Predicted)
- Density
- 1.15 · 1.150±0.06 g/cm3(Predicted)
- pka
- 5.33 · 5.33±0.20(Predicted)
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Related reactions
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Compound notes
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