[3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine hydrochloride

• ChemBase编号: 105667
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: Cl.CNCCC(Oc1ccccc1OC)c1ccccc1
• Canonical SMILES: CNCCC(c1ccccc1)Oc1ccccc1OC.Cl
• InChI: InChI=1S/C17H21NO2.ClH/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2;/h3-11,15,18H,12-13H2,1-2H3;1H
• InChIKey: LCEURBZEQJZUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine hydrochloride
• IUPAC传统名: nisoxetine hydrochloride
• 别名: NISOXETINE HYDROCHLORIDE; (±)-γ-(2-Methoxyphenoxy)-N-methyl-benzenepropanamine hydrochloride; LY-94,939; Nisoxetine hydrochloride

登记号

• CAS号: 57754-86-6
• MDL号: MFCD00153850
• PubChem SID: 24277788; 162093640
• PubChem CID: 134453

理论计算性质

• LogD (pH = 5.5): -0.06816459
• LogD (pH = 7.4): 0.79162276
• Log P: 3.1376998
• 摩尔折射率: 80.857 cm^3
• 极化性: 32.03184 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1

分子性质

理化性质

• 溶解度: ethanol: soluble50 mg/mL; H2O: soluble20 mg/mL
• 外观: white to beige solid

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H21NO2 · HCl

详细说明

MP Biomedicals - 02193694

Hydrochloride
A selective norepinephrine uptake inhibitor.

Sigma Aldrich - N151

Biochem/physiol Actions
Potent and selective inhibitor of the norepinephrine transporter (Ki = 5.1 nM).