Sabeluzole
Basic information
- CAS
104383-17-7- Standard SMILES
CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1- InChIKey
IGMKTIJBFUMVIN-UHFFFAOYSA-N- Molecular formula
- C22H26FN3O2S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.17297642
Overview
Sabeluzole is a member of benzothiazoles.
Names & identifiers
- Preferred name
- Sabeluzole
- IUPAC
- 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
- English name
- sabeluzole
- Molecular formula
- C22H26FN3O2S
- Molecular weight
- 415.53
Names & synonyms
SABELUZOLE104383-17-7R 58735SabeluzolR-58735A998504XY4DTXSID60869418sabeluzolumRefChem:931132DTXCID10817404R 58,7351-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
Show more names
1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-α-[(4-fluorophenoxy)methyl]-1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((4-fluorophenoxy)methyl)-, (+-)-
104153-38-01-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-a-[(4-fluorophenoxy)methyl]-;1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-a-[(4-fluorophenoxy)methyl]-Sabeluzole [USAN:INN:BAN]UNII-A998504XY4SABELUZOLE [MI]SABELUZOLE [INN]Sabeluzole (USAN/INN)SABELUZOLE [USAN]
Database identifiers
- CAS
104383-17-7- PubChem CID
- 59823
- DTXSID
DTXSID60869418- ChEMBL
CHEMBL549671- ChEBI
CHEBI:177731- UNII
- A998504XY4
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Melting point
- 101.7 ° · 101.7°
- Boiling point
- 577.4 · 577.4±60.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- room temp
- solubility
- 2 mg/mL, · DMSO: 2mg/mL, clear
- form
- Solid
- pka
- 15.06 · 15.06±0.20(Predicted)
- color
- Off-white to light yellow
- InChI
- 1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
- InChIKey
- IGMKTIJBFUMVIN-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)OCC(O)CN2CCC(CC2)N(C)c3[s]c4c(n3)cccc4
- FDA UNII
- 998504 XY4 · A998504XY4
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
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
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAnticonvulsant; antihypoxic.
Additional notes
DefinitionChEBI: Sabeluzole is a member of benzothiazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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