CAS No.99755-59-6,ROTIGOTINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	99755-59-6
Name:	ROTIGOTINE
Article Data:	26

Formula:	C₁₉H₂₅NOS
Molecular Weight:	315.48
Synonyms:	Rotigotine;
Density:	1.15 g/cm³
Melting Point:	78 °C
Boiling Point:	470.1 °C at 760 mmHg
Flash Point:	238.1 °C
Solubility:	Insoluble in water
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	51.71000
LogP:	4.26570

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Specification

The IUPAC name of (S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol is (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol. With the CAS registry number 99755-59-6, it is also named as Rotigotine. The product's categories are intermediates & fine chemicals, pharmaceuticals and sulfur & selenium compounds. Its molecular formula is C₁₉H₂₅NOS and molecular weight is 315.47. In addition, it is a non-ergot dopamine agonist drug, which is indicated for the treatment of Parkinson disease.

The other characteristics of (S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol 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)Index of Refraction: 1.611; (13)Molar Refractivity: 94.61 cm³; (14)Molar Volume: 272.3 cm³; (15)Surface Tension: 51.9 dyne/cm; (16)Density: 1.15 g/cm³; (17)Flash Point: 238.1 °C; (18)Enthalpy of Vaporization: 76.06 kJ/mol; (19)Boiling Point: 470.1 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-09 mmHg at 25 °C.

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