2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro(4,4,5,5-2H4)-1H-imidazole hydrochloride

• ChemBase ID: 172367
• Molecular Formular: C11H13Cl3N2O
• Molecular Mass: 295.59272
• Monoisotopic Mass: 294.00934609
• SMILES: c1(c(c(ccc1)Cl)OC(C1=NCCN1)C)Cl.Cl
• Canonical SMILES: CC(C1=NCCN1)Oc1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H
• InChIKey: DWWHMKBNNNZGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-[1-(2,6-dichlorophenoxy)ethyl](4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• Synonyms: 2-[1-(2,6-Dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole-d4 Hydrochloride; MDL-14042A-d4; Ba-168-d4; Britlofex-d4; Lofetensin-d4; Loxacor-d4; Lofexidine-d4 Hydrochloride

Database IDs

• CAS Number: 78302-26-8
• PubChem SID: 164228277
• PubChem CID: 57369873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6871826
• LogD (pH = 7.4): 2.2111351
• Log P: 2.6630576
• Molar Refractivity: 64.413 cm^3
• Polarizability: 25.174986 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 229-231°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L469392

α2-Adrenoceptor agonist related structurally to Clonidine. Used in treatment of opioid withdrawal symptoms; antihypertensive.

REFERENCES

• Velly, J., et al.: J. Pharmacol., 8, 351 (1977)
• Jarrot, B., et al.: Biochem. Pharmacol., 28, 141 (1977)
• Birch, P., at al.: Brit. J. Pharmacol., 68, 107 (1977)