2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-1H-imidazole hydrochloride

• ChemBase ID: 156071
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: CCn1ccnc1CC1COc2ccccc2O1.Cl
• Canonical SMILES: CCn1ccnc1CC1COc2c(O1)cccc2.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11;/h3-8,11H,2,9-10H2,1H3;1H
• InChIKey: ANDJPJNFVJXEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-1H-imidazole hydrochloride
• IUPAC Traditional name: imiloxan hydrochloride
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-2yl)methyl]-1-ethyl-1H-imidazole hydrochloride; RS 21361; Imiloxan hydrochloride

Database IDs

• MDL Number: MFCD01074788
• PubChem SID: 162250209; 24278498
• PubChem CID: 172975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1133091
• LogD (pH = 7.4): 1.9299031
• Log P: 2.0428116
• Molar Refractivity: 67.9247 cm^3
• Polarizability: 26.409891 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble30 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRA2B(151)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C14H16N2O2 · HCl

DETAILS

Sigma Aldrich - I9531

Biochem/physiol Actions
Selective α2B-adrenoceptor antagonist.