But-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
Basic information
- CAS
155058-71-2- Standard SMILES
CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)C=CC(=O)O- InChIKey
BHXGTFUQDGMXHA-UHFFFAOYSA-N- Molecular formula
- C22H28ClNO7
- Average molar mass
- 453.9 g/mol
- Monoisotopic mass
- 453.1554299
Names & identifiers
- Preferred name
- But-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
- IUPAC
- but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
- English name
- (+/-)-TROPANYL 2-(4-CHLOROPHENOXY)BUTANOATE MALEATE
- Molecular formula
- C18H24ClNO3
- Molecular weight
- 337.84
Names & synonyms
155058-71-2Sm21 maleateDTXSID60744276HMS3266P19FGA05942But-2-enedioic acid--8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate (1/1)SM21WTPAXDRULIZRDJ-SSGZVVCFSA-NTROPANYL 2-(4-CHLOROPHENOXY)BUTANOATE MALEATETROPINE 2-(4-CHLOROPHENOXY)BUTANOATE MALEATE SALT(+/-)-TROPANYL 2-(4-CHLOROPHENOXY)BUTANOATE MALEATEButanoic acid, 2-(4-chlorophenoxy)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Database identifiers
- CAS
155058-71-2- PubChem CID
- 71296993
- DTXSID
DTXSID60744276
Properties
Computed structural properties
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Boiling point
- 425 · 425.0±40.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.96 · 9.96±0.40(Predicted)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
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
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
Chemistry & industry
Applications
UsesSM-21 is a potent and selective σ2 antagonist, increasing release of ACh.
Additional notes
DefinitionChEBI: 2-(4-chlorophenoxy)butanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester is a monocarboxylic acid.
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Compound notes
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