Basic information
- CAS
107320-86-5- Standard SMILES
CCCN1CCC[C@H]2c3cc(O)ccc3OC[C@@H]21- InChIKey
GSLWRDKYYIQKIM-JSGCOSHPSA-N- Molecular formula
- C15H21NO2
- Average molar mass
- 247.33 g/mol
- Monoisotopic mass
- 247.15722891
Names & identifiers
- Preferred name
- Isomolpan
- IUPAC
- (4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol
- English name
- Isomolpan
- Molecular formula
- C15H21NO2
- Molecular weight
- 247.33
Names & synonyms
IsomolpanIsomolpan [INN]107320-86-5UNII-I06LXQ54TYI06LXQ54TYISOMOLPAN [WHO-DD]DTXSID40148016isomolpanumRefChem:149554DTXCID7070507(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-olorb2815345
Show more names
CGS 15855A2H-[1]Benzopyrano[3,4-b]pyridin-9-ol, 1,3,4,4a,5,10b-hexahydro-4-propyl-, (4aR,10bS)-rel-
SCHEMBL1404221NS00121728T202363Q27280188(+-)-trans-1,3,4,4a,5,10b-Hexahydro-4-propyl-2H-(1)benzopyrano(3,4-b)pyridin-9-ol(4aR,10bS)-4-Propyl-1,3,4,4a,5,10b-hexahydro-2H-[1]benzopyrano[3,4-b]pyridin-9-ol
Database identifiers
- CAS
107320-86-5- PubChem CID
- 65899
- DTXSID
DTXSID40148016- ChEMBL
CHEMBL2220428- UNII
- I06LXQ54TY
- Nikkaji
- J397.478B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Boiling point
- 377.1 · 377.1±42.0 °C(Predicted)
- Density
- 1.109 · 1.109±0.06 g/cm3(Predicted)
- pka
- 10.43 · 10.43±0.20(Predicted)
- FDA UNII
- 6 LXQ54TY · I06LXQ54TY
Chemistry & industry
Applications
UsesAntipsychotic (dopamine autoreceptor agonist).
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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