Basic information
- CAS
108674-86-8- Standard SMILES
COC1CCC(OC(=O)[C@@H]2C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@H]3N(C)C2)CC1- InChIKey
RJBJIKXTJIZONR-FTNAIZGWSA-N- Molecular formula
- C26H36N2O3
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.27259301
Overview
See also: Sergolexole (annotation moved to).
Names & identifiers
- Preferred name
- Sergolexole
- IUPAC
- (4-methoxycyclohexyl) (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
- English name
- Sergolexole
- Molecular formula
- C26H36N2O3
- Molecular weight
- 424.58
Names & synonyms
SergolexoleSergolexole [INN]108674-86-8J6TGA89COPUNII-J6TGA89COPSergolexolGTPL211orb2814930SCHEMBL1812346CHEMBL3991393SCHEMBL22462310DTXSID10148700
Show more names
1-Isopropyl-6-methylergoline-8β-carboxylic acid 4β-methoxycyclohexan-1α-yl ester
PDSP1_000757PDSP2_000745NS00124996T202781Q270887834-Methoxycyclohexyl 6-methyl-1-(propan-2-yl)ergoline-8beta-carboxylateTRANS-4-METHOXYCYCLOHEXYL 1-ISOPROPYL-6-METHYLERGOLINE-8.BETA.-CARBOXYLATE
Database identifiers
- CAS
108674-86-8- PubChem CID
- 60262
- DTXSID
DTXSID10148700- ChEMBL
CHEMBL3991393- UNII
- J6TGA89COP
- Nikkaji
- J367.432K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Boiling point
- 556.594 · 556.594±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.261 · 1.261±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.125 · 7.125±0.20(predicted)
- FDA UNII
- 6 TGA89COP · J6TGA89COP
Chemistry & industry
Applications
UsesAntimigraine.
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…