3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine
Basic information
- CAS
213550-82-4- Standard SMILES
Ic1cncc(OC[C@@H]2CCN2)c1- InChIKey
RKVRGRXOYDTUEY-QMMMGPOBSA-N- Molecular formula
- C9H11IN2O
- Average molar mass
- 290.1 g/mol
- Monoisotopic mass
- 289.99161
Overview
3-[[(2S)-2-azetidinyl]methoxy]-5-iodopyridine is an aromatic ether.
Names & identifiers
- Preferred name
- 3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine
- IUPAC
- 3-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridine
- English name
- 3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine dihydrochloride hydrate
- Molecular formula
- C9H11IN2O
- Molecular weight
- 290.1
Names & synonyms
5-Iodo-A-85380213550-82-43-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridinePOX639L40HPyridine, 3-((2S)-2-azetidinylmethoxy)-5-iodo-DTXSID40175620Pyridine, 3-[(2S)-2-azetidinylmethoxy]-5-iodo-RefChem:91987DTXCID70981113-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridineUNII-POX639L40HCHEMBL123433
Show more names
5-Iodo-A-85380 dihydrochloride hydrate3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine dihydrochloride hydrate
(S)-3-(Azetidin-2-ylmethoxy)-5-iodopyridine3-{[(2S)-azetidin-2-yl]methoxy}-5-iodopyridineTocris-1518(S)-5-(123I)iodo-3-(2-azetidinylmethoxy)pyridineA-85380,5-IodoSCHEMBL1680022CHEBI:104132GLXC-26376
Database identifiers
- CAS
213550-82-4- PubChem CID
- 6604876
- DTXSID
DTXSID40175620- ChEMBL
CHEMBL123433- ChEBI
CHEBI:104132- UNII
- POX639L40H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 34.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Boiling point
- 371.9 · 371.9±22.0 °C(Predicted)
- Density
- 1.688 · 1.688±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: ≥22mg/mL
- form
- powder
- pka
- 10.05 · 10.05±0.40(Predicted)
- color
- white to tan
- Water Solubility
- 22 mg/mL · water: 22mg/mL
- InChI
- 1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
- InChIKey
- RKVRGRXOYDTUEY-QMMMGPOBSA-N
- FDA UNII
- 639 L40H · POX639L40H
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
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
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
UsesA very potent agonist highly selective for α4β2 and α6β2 nicotinic acetylcholine receptors (nAChR) (Ki= 12 and 10 pM for human and rat α4β2 nAChRs, respectively). An important nAChR ligand for the treatment of pain, smoking addition and other mental disorders.
Additional notes
DefinitionChEBI: 3-[[(2S)-2-azetidinyl]methoxy]-5-iodopyridine is an aromatic ether.
Suppliers
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