2-(2-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride

• ChemBase ID: 132923
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: COC1(COc2ccccc2O1)C1=NCCN1.Cl
• Canonical SMILES: COC1(COc2c(O1)cccc2)C1=NCCN1.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12;/h2-5H,6-8H2,1H3,(H,13,14);1H
• InChIKey: IMPOOMVZVWKSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(2-methoxy-3H-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride
• Synonyms: 2-[2-(2-Methoxy-1,4-benzodioxanyl)]imidazoline hydrochloride; RX 821002 hydrochloride

Database IDs

• CAS Number: 109544-45-8
• MDL Number: MFCD00069343
• PubChem SID: 162227200; 24278684
• PubChem CID: 11957683

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3646913
• LogD (pH = 7.4): 1.3744696
• Log P: 1.3745958
• Molar Refractivity: 60.8426 cm^3
• Polarizability: 23.856707 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADRA2A(150), ADRA2B(151), ADRA2C(152)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - R9525

Biochem/physiol Actions
Selective α2-adrenoceptor antagonist