3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride

• ChemBase编号: 153273
• 分子式: C9H15Cl2IN2O2
• 平均质量: 381.03807
• 单一同位素质量: 379.95553109
• SMILES: c1c(cncc1I)OC[C@@H]1CCN1.O.Cl.Cl
• Canonical SMILES: Ic1cncc(c1)OC[C@@H]1CCN1.O.Cl.Cl
• InChI: InChI=1S/C9H11IN2O.2ClH.H2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8;;;/h3-5,8,12H,1-2,6H2;2*1H;1H2/t8-;;;/m0.../s1
• InChIKey: DCVONLXGZUKNSI-CZDIJEQGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride
• IUPAC传统名: 3-[(2S)-azetidin-2-ylmethoxy]-5-iodopyridine hydrate dihydrochloride
• 别名: 3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine dihydrochloride hydrate; 5-Iodo-A-85380 dihydrochloride hydrate

登记号

• CAS号: 213550-82-4(freebase)
• MDL号: MFCD20488048
• PubChem SID: 162247412
• PubChem CID: 71311633

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.094056
• LogD (pH = 7.4): -1.2085129
• Log P: 1.110645
• 摩尔折射率: 59.0178 cm^3
• 极化性: 23.454863 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥22 mg/mL
• 外观: white to tan powder

安全信息

• 保存条件: desiccated
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H11IN2O · 2HCl · xH2O

详细说明

Sigma Aldrich - SML0023

Biochem/physiol Actions
5-Iodo-A-85380 is a highly selective α4β2 nicotinic receptor agonist. The Ki values for binding to the human and rat receptors are 12 and 10 pM, respectively.