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79944-56-2 molecular structure
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2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride

ChemBase ID: 132689
Molecular Formular: C11H13ClN2O2
Molecular Mass: 240.68612
Monoisotopic Mass: 240.06655535
SMILES and InChIs

SMILES:
c1ccc2c(c1)OCC(O2)C1=NCCN1.Cl
Canonical SMILES:
C1CN=C(N1)C1COc2c(O1)cccc2.Cl
InChI:
InChI=1S/C11H12N2O2.ClH/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11;/h1-4,10H,5-7H2,(H,12,13);1H
InChIKey:
MYUBYOVCLMEAOH-UHFFFAOYSA-N

Cite this record

CBID:132689 http://www.chembase.cn/molecule-132689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride
IUPAC Traditional name
idazoxan hydrochloride
Synonyms
(±)-2-[1,4-Benzodioxan-2-yl]-2-imidazoline hydrochloride
RX 781094
Idazoxan hydrochloride
2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole Hydrochloride
(+/-)-Idazoxan Monohydrochloride
RX 781094A
Idazoxan Hydrochloride
CAS Number
79944-56-2
MDL Number
MFCD00069293
PubChem SID
24278493
162226966
PubChem CID
154494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 154494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.071854  H Acceptors
H Donor LogD (pH = 5.5) -0.71076983 
LogD (pH = 7.4) 0.61873114  Log P 0.76896405 
Molar Refractivity 54.549 cm3 Polarizability 21.304382 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
7 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Gene Information
human ... ADRA2A(150), ADRA2B(151), ADRA2C(152) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - I6138 external link
Biochem/physiol Actions
α2-adrenoceptor antagonist; I2 imidazoline receptor agonist; I1 imidazoline receptor antagonist
Toronto Research Chemicals - I506800 external link
An α-adrenoceptor antagonist; in rat brain Idazoxan is a pure antagonist and it has a selectivity for α2- over α1-receptors markedly superior to Piperoxane, Yohimbine, or Rauwolscine. Antiparkinsonian.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fliri, A., et al.: Med. Chem., 48, 6918 (2005)
  • • Yildirim, M., et al.: Nat. Biotechnol., 25, 1119 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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