Basic information
- CAS
87633-43-0- Standard SMILES
COC[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1- InChIKey
RDFYKYSMKHNJGY-SJKOYZFVSA-N- Molecular formula
- C18H22N2O
- Average molar mass
- 282.4 g/mol
- Monoisotopic mass
- 282.17321333
Names & identifiers
- Preferred name
- 1-Methyllysergol methyl ether
- IUPAC
- (6aR,9R)-9-(methoxymethyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline
- English name
- (8-beta)-9,10-Didehydro-1,6-dimethyl-8-(methoxymethyl)ergoline
- Molecular formula
- C18H22N2O
- Molecular weight
- 282.38
Names & synonyms
1-Methyllysergol methyl ester87633-43-0Ergoline, 9,10-didehydro-1,6-dimethyl-8-(methoxymethyl)-, (8-beta)-1-Methyllysergol methyl etherCCRIS 6639BRN 5967494(8-beta)-9,10-Didehydro-1,6-dimethyl-8-(methoxymethyl)ergolineDTXSID602365408beta-(Methoxymethyl)-1,6-dimethyl-9,10-didehydroergolineErgoline, 9,10-didehydro-8-(methoxymethyl)-1,6-dimethyl-, (8β)- (9CI)
Database identifiers
- CAS
87633-43-0- PubChem CID
- 150752
- DTXSID
DTXSID60236540
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 17.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 449.1 · 449.1±40.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 8.13 · 8.13±0.40(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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