4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole

• ChemBase编号: 154887
• 分子式: C14H16N2
• 平均质量: 212.29024
• 单一同位素质量: 212.13134852
• SMILES: CCC1(Cc2ccccc2C1)c1c[nH]cn1
• Canonical SMILES: CCC1(Cc2c(C1)cccc2)c1c[nH]cn1
• InChI: InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
• InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole
• IUPAC传统名: 4-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole
• 别名: Atipamezole; 4-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-Imidazole; Antisedan; MPV 1248; 4-(2-ethyl-2,3-dihydro-1h-inden-2-yl)-1h-imidazole

登记号

• CAS号: 104054-27-5
• MDL号: MFCD00864502
• PubChem SID: 162249025
• PubChem CID: 71310

理论计算性质

• Acid pKa: 14.347341
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.617933
• LogD (pH = 7.4): 3.3599055
• Log P: 3.4137504
• 摩尔折射率: 65.2417 cm^3
• 极化性: 25.000526 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥30 mg/mL
• 外观: white to brown powder

安全信息

• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC); 97%
• Empirical Formula (Hill Notation): C14H16N2

详细说明

Sigma Aldrich - A9611

Biochem/physiol Actions
Atipamezole is more potent than yohimbine; it is very selective for alpha2-adrenergic vs alpha1sites, but not selelctive for alpha2 - subtypes.