2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro(4,4,5,5-2H4)-1H-imidazole hydrochloride

• ChemBase编号: 171585
• 分子式: C11H13ClN2O2
• 平均质量: 240.68612
• 单一同位素质量: 240.06655535
• SMILES: c1ccc2c(c1)OC(CO2)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

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)(4,4,5,5-^2H₄)-1H-imidazole hydrochloride
• 别名: 2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole-d4 Hydrochloride; (+/-)-Idazoxan-d4 Monohydrochloride; RX 781094-d4; RX 781094A-d4; Idazoxan-d4 Hydrochloride

登记号

• PubChem SID: 164227495
• PubChem CID: 71749473

理论计算性质

• Acid pKa: 17.071854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71076983
• LogD (pH = 7.4): 0.61873114
• Log P: 0.76896405
• 摩尔折射率: 54.549 cm^3
• 极化性: 21.304384 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I506802

Labelled Idazoxan (I506800). 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.

参考文献

• Fliri, A., et al.: Med. Chem., 48, 6918 (2005)
• Yildirim, M., et al.: Nat. Biotechnol., 25, 1119 (2005)