(+)-O-Desmethyl-N,N-bisdesmethyl Tramadol
Basic information
- CAS
1235568-21-4- Standard SMILES
NC[C@H]1CCCC[C@]1(O)c1cccc(O)c1- InChIKey
MJTYLDGVLFSXDG-YPMHNXCESA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Overview
N,N,O-Tridesmethyltramadol is a ring assembly and an alkylbenzene.
Names & identifiers
- Preferred name
- (+)-O-Desmethyl-N,N-bisdesmethyl Tramadol
- IUPAC
- 3-[(1R,2R)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol
- English name
- (-)-O-Desmethyl-N,N-bisdesmethyltramadol
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
(+)-O-Desmethyl-N,N-bisdesmethyl Tramadol1235568-21-43-[(1R,2R)-2-(AMINOMETHYL)-1-HYDROXYCYCLOHEXYL]PHENOLN,N,O-TridesmethyltramadolTramadol metabolite M4N,N,O-TridemethyltramadolSRZ6938M82Phenol, 3-(2-(aminomethyl)-1-hydroxycyclohexyl)-, cis-UNII-SRZ6938M82SCHEMBL15127705DTXSID80436909CHEBI:168076
Show more names
Pyridoxine Impurity 35(-)-O-Desmethyl-N,N-bisdesmethyltramadol3-[(1S,2S)-2-(AMinoMethyl)-1-hydroxycyclohexyl]phenolPhenol, 3-[(1R,2R)-2-(aminomethyl)-1-hydroxycyclohexyl]-
NS00000950
Database identifiers
- CAS
1235568-21-4、185502-41-4- PubChem CID
- 10220107
- DTXSID
DTXSID80436909- ChEBI
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Tramadol
Physicochemical properties
- Melting point
- 83 · 83-85°C
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysTramadol Metabolism Pathway
Applications
UsesA optically active metabolite of Tramadol.
Additional notes
DefinitionChEBI: N,N,O-Tridesmethyltramadol is an alkylbenzene and a ring assembly.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…