Basic information
- CAS
26020-55-3- Standard SMILES
CN(C)CCC=C1c2ccccc2OCc2c1oc1ccccc21- InChIKey
VZVRZTZPHOHSCK-UHFFFAOYSA-N- Molecular formula
- C21H21NO2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.15722891
Overview
Oxetorone is an oxacycle.
Names & identifiers
- Preferred name
- Oxetorone
- IUPAC
- 3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine
- English name
- oxetorone
- Molecular formula
- C21H21NO2
- Molecular weight
- 319.4
Names & synonyms
OXETORONEOxetoronaOxetoronum26020-55-3T3XOS33TIQRefChem:168906N02CX06(3-(9,18-dioxatetracyclo(9.7.0.0^(3,8).0^(12,17))octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene)propyl)dimethylamine247-411-3Oxetorone [INN]3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amineOxetoronum [INN-Latin]
Show more names
Oxetorone fumarateOxetorone (base and/or unspecified salts)3-(12H-Benzofuro(3,2-C)(1)benzoxepin-6-yliden)-N,N-dimethylpropylamin
Oxetorona [INN-Spanish]UNII-T3XOS33TIQEINECS 247-411-3OXETORONE [MI]OXETORONE [WHO-DD]SCHEMBL79156CHEMBL3989752DTXSID50865262
Database identifiers
- CAS
26020-55-3- PubChem CID
- 36846
- DTXSID
DTXSID50865262- ChEMBL
CHEMBL3989752
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 25.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 462.727 · 462.727±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.202 · 1.202±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.309 · 9.309±0.28(predicted)
- FDA UNII
- 3 XOS33TIQ · T3XOS33TIQ
- ATC code
- 2 CX06 · N02CX06
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Applications
UsesAnalgesic (specific in migraine).
Upstream & downstream products
Upstream raw materials
Suppliers1 total
LGM Pharma1-(800)-881-8210 · [email protected]
Additional notes
DefinitionChEBI: Oxetorone is an oxacycle.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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