4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase编号: 153991
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
• Canonical SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
• InChIKey: XDXHAEQXIBQUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC传统名: ropinirole hydrochloride
• 别名: 盐酸罗匹尼罗; 4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one hydrochloride; SKF 101468 hydrochloride; Ropinirole hydrochloride; Ropinirole HCl; Ropinirole HCl; 4-[2-(Di-n-propylamino)ethyl]-2(3H)-indolone Hydrochloride; SKF-101468A; Requip; Ropinirole Hydrochloride; 4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one hydrochloride

登记号

• CAS号: 91374-20-8
• MDL号: MFCD01754173
• PubChem SID: 162248130
• PubChem CID: 68727

理论计算性质

• Acid pKa: 12.142091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41230002
• LogD (pH = 7.4): 0.36175376
• Log P: 2.9692123
• 摩尔折射率: 81.4278 cm^3
• 极化性: 30.66853 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; H2O: >10 mg/mL; Methanol; Water
• 外观: light yellow powder; Off-White to Pale Yellow Solid
• 熔点: 235-238°C
• 疏水性(logP): 2.796

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: NM3288250
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-50/53
• 安全公开号: 36-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: room temp

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C16H24N2O · HCl

详细说明

Sigma Aldrich - R2530

Biochem/physiol Actions
An agonist at the D2 and D3 dopamine receptor subtypes, binding with higher affinity to D3 than to D2 or D4. It has negligible effect on D1-receptors. It has medium in vitro affinity to opioid receptors. Ropinirole is said to have virtually no affinity to 5-HT1, 5-HT2, benzodiazepine, GABA, muscarinic, α1-, α2-, and β-adrenoreceptors. Used as antiparkinsonian drug.

Toronto Research Chemicals - R641000

An antiparkinsonian agent. A selective dopamine D2-receptor agonist.

参考文献

• Eden, R.J., et al.: Pharmacol. Biochem. Behav., 38, 147 (1991)
• Rascol, O., et al.: Mov. Disord., 13, 39 (1991)