Basic information
- Standard SMILES
Cl.F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2- InChIKey
JWXYVHMBPISIJQ-TVWXOORISA-N- Molecular formula
- C21H22ClFN2O
- Average molar mass
- 372.9 g/mol
Names & identifiers
- Preferred name
- 2-{[(2E)-2-(1-Azabicyclo[2.2.2]oct-3-ylidene)-2-fluoroethyl]oxy}-9H-carbazole
- IUPAC
- 2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-9H-carbazole;hydrochloride
- English name
- (E)-2-[2-Fluoro-2-(quinuclidin-3-ylidene)ethoxy]-9H-carbazole monohydrochloride
- Molecular formula
- C21H22ClFN2O
- Molecular weight
- 372.86
Names & synonyms
YM-53601182959-33-7DTXSID10465082-{[(2E)-2-(1-Azabicyclo[2.2.2]oct-3-ylidene)-2-fluoroethyl]oxy}-9H-carbazole9H-Carbazole, 2-[(2E)-2-(1-azabicyclo[2.2.2]oct-3-ylidene)-2-fluoroethoxy]-, hydrochloride (1:1)(E)-2-(2-Fluoro-2-(quinuclidin-3-ylidene)ethoxy)-9H-carbazole hydrochloride2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-9H-carbazole;hydrochloride2-?[(2E)-?2-?(1-?azabicyclo[2.2.2]oct-?3-?ylidene)-?2-?fluoroethoxy]-?9H-?carbazole,? monohydrochlorideNCGC00165953-02orb1701462SCHEMBL1271897CHEMBL2355206
Show more names
(E)-2-[2-Fluoro-2-(quinuclidin-3-ylidene)ethoxy]-9H-carbazole monohydrochloride
DTXCID9026508JWXYVHMBPISIJQ-TVWXOORISA-NTox21_112270EX-A11165AKOS040747592HY-100313ABY183268DA-68776
Database identifiers
- CAS
9077-14-9- ChEMBL
CHEMBL2355206
Properties
Computed structural properties
- Topological polar surface area
- 28.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Melting point
- 236.5 · 236.5-237.2 °C
- solubility
- 22 mg/mL · DMSO: 22 mg/mL
- form
- solid
- color
- off-white
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
- safety_code
- 22-24/25
Chemistry & industry
Applications
UsesYM-53601 is a squalene synthetase inhibitor.
Suppliers2 total
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
Creative Enzymes1-516-855-7709 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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