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| CAS No.: | 92206-54-7 |
|---|---|
| Name: | Rotigotine |
| Molecular Structure: | |
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| Formula: | C19H25NOS |
| Molecular Weight: | 315.48 |
| Synonyms: | Rotigotine;N 0437;Racemic N 0437; |
| Density: | 1.15 g/cm3 |
| Boiling Point: | 470.1 °C at 760 mmHg |
| Flash Point: | 238.1 °C |
| PSA: | 51.71000 |
| LogP: | 4.26570 |
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Specification
The IUPAC name of Rotigotine is 6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol. With the CAS registry number 92206-54-7, it is also named as 5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol. The product's classification codes are dopamine agents, dopamine agonists and neurotransmitter agents. In addition, its molecular formula is C19H25NOS and molecular weight is 315.47.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 4.75; (6)ACD/BCF (pH 7.4): 152.69; (7)ACD/KOC (pH 5.5): 16.26; (8)ACD/KOC (pH 7.4): 523.02; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.71 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 94.61 cm3; (15)Molar Volume: 272.3 cm3; (16)Polarizability: 37.5×10-24cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 238.1 °C; (20)Enthalpy of Vaporization: 76.06 kJ/mol; (21)Boiling Point: 470.1 °C at 760 mmHg; (22)Vapour Pressure: 1.84E-09 mmHg at 25 °C.
Uses of Rotigotine: it is a non-ergoline dopamine agonist indicated for the treatment of Parkinson's disease (PD) and restless legs syndrome (RLS) in Europe and the United States. And it has been shown to possess antidepressant effects.
People can use the following data to convert to the molecule structure.
SMILES:Oc1cccc3c1CCC(N(CCC)CCc2sccc2)C3
InChI:InChI=1/C19H25NOS/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
InChIKey:KFQYTPMOWPVWEJ-UHFFFAOYAF
Std. InChI:InChI=1S/C19H25NOS/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
Std. InChIKey:KFQYTPMOWPVWEJ-UHFFFAOYSA-N