Methyl 6-methylergoline-8alpha-carboxylate
Basic information
- CAS
5143-94-2- Standard SMILES
COC(=O)[C@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1- InChIKey
OSKZYLPFYNARRX-LKVSRFHLSA-N- Molecular formula
- C17H20N2O2
- Average molar mass
- 284.35 g/mol
- Monoisotopic mass
- 284.15247789
Names & identifiers
- Preferred name
- Methyl 6-methylergoline-8alpha-carboxylate
- IUPAC
- methyl (6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
- English name
- methyl 6-methylergoline-8alpha-carboxylate
- Molecular formula
- C17H20N2O2
- Molecular weight
- 284.35
Names & synonyms
Methyl 6-methylergoline-8alpha-carboxylateEINECS 225-911-25143-94-2SCHEMBL10460457AKOS005067886Ergoline-8-carboxylic acid, 6-methyl-, methyl ester, (8α)- (9CI)methyl (6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
Database identifiers
- CAS
5143-94-2- PubChem CID
- 6452437
- EC Number
- 225-911-2
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Boiling point
- 453.8 · 453.8±45.0 °C(Predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
- form
- Solid
- pka
- 17.38 · 17.38±0.40(Predicted)
- color
- Beige
Chemistry & industry
Applications
UsesDihydroisolysergic Acid Methyl Ester is an intermediate in the synthesis of trans-Dihydro Lisuride (D449495), an ergot alkaloid derivative that acts as a partial dopamine D2-receptor agonist.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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