[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide

• ChemBase编号: 154292
• 分子式: C13H22Br2Cl2N2
• 平均质量: 437.04118
• 单一同位素质量: 433.95267807
• SMILES: CN(C)CCN(C)CCc1ccc(c(c1)Cl)Cl.Br.Br
• Canonical SMILES: CN(CCc1ccc(c(c1)Cl)Cl)CCN(C)C.Br.Br
• InChI: InChI=1S/C13H20Cl2N2.2BrH/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11;;/h4-5,10H,6-9H2,1-3H3;2*1H
• InChIKey: WOALTFHGLDVJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide
• IUPAC传统名: [2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide
• 别名: BD 1047 dihydrobromide; BD 1047 dihydrobromide

登记号

• CAS号: 138356-21-5
• MDL号: MFCD00792739
• PubChem SID: 162248431
• PubChem CID: 45073418

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): -0.14587198
• LogD (pH = 7.4): 1.4755652
• Log P: 3.4300377
• 摩尔折射率: 76.9844 cm^3
• 极化性: 29.94687 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2

分子性质

理化性质

• 溶解度: H2O: >5 mg/mL
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-36/37
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C13H20Cl2N2 · 2 HBr

详细说明

Sigma Aldrich - B8562

Biochem/physiol Actions
BD-1047 is a selective, putative σ receptor antagonist with antidystonic activity. BD-1047 has >50-fold selectivity at σ1 over σ2 and also >100-fold selectivity over opiate, phencyclidine, muscarinic, dopamine, α1- & α2-adrenoceptor, 5-HT1, and 5-HT2. Though s receptor antagonism is consistent with antipsychotic, especially anti-schizophrenic, activity, BD-1047 shows only modest activity in animal screens for antipsychotics.1