(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride

• ChemBase编号: 153672
• 分子式: C19H26ClNOS
• 平均质量: 351.93384
• 单一同位素质量: 351.14236314
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1.Cl
• Canonical SMILES: CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1.Cl
• InChI: InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1
• InChIKey: CEXBONHIOKGWNU-NTISSMGPSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride
• IUPAC传统名: neupro hydrochloride
• 别名: (-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol hydrochloride; (-)-N 0437; N 0923; Neupro; SPM 962; Rotigotine hydrochloride; (6S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol Hydrochloride Salt; (-)-N 0437 Hydrochloride Salt; N 0923 Hydrochloride Salt; Neupro Hydrochloride Salt; SPM 962 Hydrochloride Salt; Rotigotine Hydrochloride; Rotigotine Hydrochloride

登记号

• CAS号: 125572-93-2; 99755-59-6
• MDL号: MFCD00906149
• PubChem SID: 162247811
• PubChem CID: 180335

理论计算性质

• 极化性: 36.32044 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.030946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.758364
• LogD (pH = 7.4): 2.214749
• Log P: 4.339128
• 摩尔折射率: 94.5579 cm^3

分子性质

理化性质

• 溶解度: Acetone; DMSO; DMSO: >10 mg/mL
• 外观: white to off-white solid; White to Off-White Solid
• 熔点: 177-179°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H25NOS·HCl

详细说明

Sigma Aldrich - R9281

Biochem/physiol Actions
Rotigotine is a dopamine receptor agonist with preference for D3 receptors over D2 and D1. As such, it is an effective anti-Parkinsonian agent. Racemic rotigotine is about 50 times as potent as quinpirole, the gold standard D2 agonist.

Toronto Research Chemicals - R700700

It is a non-ergot dopamine agonist drug and is indicated for the treatment of Parkinson’s disease.

参考文献

• Loschmann, P., et al.: Eur. J. Pharmacol., 166, 373 (1989)
• Edgar, D., et al.: J. Pharmacol. Exp. Ther., 283, 757 (1989)
• Ferreira, J., et al.: Lancet, 355, 1333 (1989)
• Arnulf, I., et al.: Neurology, 58, 1019 (1989)
• Wisor, J., et al.: Neuroscience, 132,