Home > Compound List > Compound details
213550-82-4(freebase) molecular structure
click picture or here to close

3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride

ChemBase ID: 153273
Molecular Formular: C9H15Cl2IN2O2
Molecular Mass: 381.03807
Monoisotopic Mass: 379.95553109
SMILES and InChIs

SMILES:
c1c(cncc1I)OC[C@@H]1CCN1.O.Cl.Cl
Canonical SMILES:
Ic1cncc(c1)OC[C@@H]1CCN1.O.Cl.Cl
InChI:
InChI=1S/C9H11IN2O.2ClH.H2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8;;;/h3-5,8,12H,1-2,6H2;2*1H;1H2/t8-;;;/m0.../s1
InChIKey:
DCVONLXGZUKNSI-CZDIJEQGSA-N

Cite this record

CBID:153273 http://www.chembase.cn/molecule-153273.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride
IUPAC Traditional name
3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride
Synonyms
3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine dihydrochloride hydrate
5-Iodo-A-85380 dihydrochloride hydrate
CAS Number
213550-82-4(freebase)
MDL Number
MFCD20488048
PubChem SID
162247412
PubChem CID
71311633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0023 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.094056  LogD (pH = 7.4) -1.2085129 
Log P 1.110645  Molar Refractivity 59.0178 cm3
Polarizability 23.454863 Å3 Polar Surface Area 34.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥22 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
Storage Condition
desiccated expand Show data source
MSDS Link
Download expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H11IN2O · 2HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0023 external link
Biochem/physiol Actions
5-Iodo-A-85380 is a highly selective α4β2 nicotinic receptor agonist. The Ki values for binding to the human and rat receptors are 12 and 10 pM, respectively.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle