5-(6,7-dihydro-1-benzothiophen-4-yl)-1H-imidazole hydrochloride

• ChemBase ID: 177663
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: C1=C(c2c(CC1)scc2)c1[nH]cnc1.Cl
• Canonical SMILES: c1ncc([nH]1)C1=CCCc2c1ccs2.Cl
• InChI: InChI=1S/C11H10N2S.ClH/c1-2-8(10-6-12-7-13-10)9-4-5-14-11(9)3-1;/h2,4-7H,1,3H2,(H,12,13);1H
• InChIKey: LIHWQUZNTRDJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dihydro-1-benzothiophen-4-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(6,7-dihydro-1-benzothiophen-4-yl)-3H-imidazole hydrochloride
• Synonyms: 4-(6,7-Dihydrobenzo[b]thien-4-yl)-1H-imidazole Hydrochloride; RWJ 52353 Hydrochloride; RWJ-52353 Hydrochloride

Database IDs

• CAS Number: 245744-13-2
• PubChem SID: 164233573
• PubChem CID: 71752148

CALCULATED PROPERTIES

• Acid pKa: 12.190354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7964144
• LogD (pH = 7.4): 2.25224
• Log P: 2.2938895
• Molar Refractivity: 68.0857 cm^3
• Polarizability: 21.766111 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R925000

RWJ-52353 is an α2-adrenergic receptor agonist. RWJ-52353 is a potential analgesic agent.

REFERENCES

• Ross, T.M. et al.: J. Med. Chem., 43, 765 (2000)
• Amphoux, A. et al.: Eur. J. Pharmacol., 634, 1 (2000)