2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidyl)-1-phenylethanol
Basic information
- CAS
552-72-7- Standard SMILES
CN1C(CC(O)c2ccccc2)CCCC1CC(O)c1ccccc1- InChIKey
OWGJQNXIWMMDTH-UHFFFAOYSA-N- Molecular formula
- C22H29NO2
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.21982917
Overview
2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-phenylethanol is an aralkylamine.
Names & identifiers
- Preferred name
- 2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidyl)-1-phenylethanol
- IUPAC
- 2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanol
- English name
- 2-[6-(2-hydroxy-2-phenyl-ethyl)-1-methyl-2-piperidyl]-1-phenyl-ethanol
- Molecular formula
- C22H29NO2
- Molecular weight
- 339.47
Names & synonyms
2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidyl]-1-phenylethanol2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidyl)-1-phenylethanolRefChem:9353682-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanolNSC665339(+/-)-lobelanidineLobelidiol,10-diphenyl-Prestwick0_000582Prestwick1_000582Prestwick2_000582Prestwick3_000582BSPBio_000424
Show more names
RMA-816NSC95097NSC-95097NSC 95097Lobeline EP Impurity CLobeline HCl EP Impurity CLobelanidine, 10 mM in DMSOLobeline Hydrochloride EP Impurity CLobeline HCl EP Impurity C (Lobelanidine)
SPBio_002643BPBio1_0004682-[6-(2-hydroxy-2-phenyl-ethyl)-1-methyl-2-piperidyl]-1-phenyl-ethanolCHEMBL1906848Lobelanidine (6CI,7CI,8CI)SCHEMBL27592436CHEBI:91776AAA55272
Database identifiers
- CAS
552-72-7- PubChem CID
- 96946
- ChEMBL
CHEMBL1906848- ChEBI
CHEBI:91776- Nikkaji
- J6.722I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Melting point
- 150 ° · 150°
- Boiling point
- 475.43 °C · 475.43°C (rough estimate)
- Density
- 1.0751 · 1.0751 (rough estimate)
- refractive index
- 1.5614 · 1.5614 (estimate)
- pka
- 14.04 · 14.04±0.20(Predicted)
- FDA UNII
- 3 ZM7K5LNB · J3ZM7K5LNB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
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
- ridadr
- 1544
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesLobelanidine (6CI,7CI,8CI) is used in making precision medicine for treating and preventing suicidality.
Additional notes
DefinitionChEBI: Lobelanidine is a citraconoyl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…