Rotigotine

CAS Number: 99755-59-6

Molecular Mass: 315.5 g/mol

Formula: C₁₉H₂₅NOS

Smiles: CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1

Synonymes:

Rotigotine, 99755-59-6, Neupro, Leganto, SPM 962, SPM-962, Rotigotina, 87T4T8BO2E, DTXSID5046772, (6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol, (-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol, DTXCID3026772, N-0437, (6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol, 1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-, (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol, rotigotinum, (6S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol, RefChem:56617, rotigotine, (+--)-, N04BC09, (+--)-5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol, 1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-, 5QTR54Z0E1, (S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol, (6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol, MFCD00870193, (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol, CHEMBL1303, C19H25NOS, NCGC00168748-01, Rotigotine CDS Patch, Rotigotine CDS, Rotigotine [INN], CAS-99755-59-6, Neupro (TN), UNII-87T4T8BO2E, Rotigotine [USAN:INN:BAN], Rotigotine?, s4274, Rotigotine CRS, SPM-936, SPM-937, (6S)-rotigotine, 99755-59-6 (free base), Rotigotine (Base), R5F, (-)-N-0437, Rotigotine (Standard), (2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol, ROTIGOTINE [MI], ROTIGOTINE [JAN], ROTIGOTINE [USAN], ROTIGOTINE [VANDF], ROTIGOTINE [MART.], ROTIGOTINE [USP-RS], ROTIGOTINE [WHO-DD], GTPL941, Rotigotine (JAN/USAN/INN), ROTIGOTINE [EMA EPAR], orb1300587, SCHEMBL1088585, ROTIGOTINE [ORANGE BOOK], SCHEMBL29354493, HSDB 8254, ROTIGOTINE [EP MONOGRAPH], (S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol, CHEBI:135351, HMS3885D17, ROTIGOTINE [USP MONOGRAPH], EX-A1164, Tox21_112627, BDBM50123626, EBC-26763, HY-75502R, AKOS016340728, Tox21_112627_1, AC-3547, CCG-267650, CS-0376, DB05271, FT76640, SS-4572, NCGC00168748-02, HY-75502, NS00122814, R0220, SW220014-1, D05768, F13103, EN300-26189697, F513052, Q411985, BRD-K91111634-001-01-2, (S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol, (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol, 1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	278.15	-	26.69	[300]
1-Butanol	283.15	-	36.84	[300]
1-Butanol	288.15	-	45.39	[300]
1-Butanol	293.15	-	57.07	[300]
1-Butanol	298.15	-	77.91	[300]
1-Butanol	303.15	-	107.9	[300]
1-Butanol	308.15	-	136.8	[300]
1-Butanol	313.15	-	165.7	[300]
1-Propanol	278.15	-	23.91	[300]
1-Propanol	283.15	-	32.56	[300]
1-Propanol	288.15	-	44.12	[300]
1-Propanol	293.15	-	59.07	[300]
1-Propanol	298.15	-	74.9	[300]
1-Propanol	303.15	-	101.3	[300]
1-Propanol	308.15	-	127.5	[300]
1-Propanol	313.15	-	171.9	[300]
Butyl acetate	278.15	-	78.08	[300]
Butyl acetate	283.15	-	92.25	[300]
Butyl acetate	288.15	-	108.9	[300]
Butyl acetate	293.15	-	128.6	[300]
Butyl acetate	298.15	-	151.0	[300]
Butyl acetate	303.15	-	174.7	[300]
Butyl acetate	308.15	-	204.5	[300]
Butyl acetate	313.15	-	235.5	[300]
Ethanol	278.15	-	13.0	[300]
Ethanol	283.15	-	21.83	[300]
Ethanol	288.15	-	37.03	[300]
Ethanol	293.15	-	49.77	[300]
Ethanol	298.15	-	65.17	[300]
Ethanol	303.15	-	99.75	[300]
Ethanol	308.15	-	130.1	[300]
Ethanol	313.15	-	188.9	[300]
Ethyl acetate	278.15	-	81.91	[300]
Ethyl acetate	283.15	-	102.1	[300]
Ethyl acetate	288.15	-	124.3	[300]
Ethyl acetate	293.15	-	147.2	[300]
Ethyl acetate	298.15	-	173.0	[300]
Ethyl acetate	303.15	-	203.4	[300]
Ethyl acetate	308.15	-	240.3	[300]
Ethyl acetate	313.15	-	277.2	[300]
Isopropanol	278.15	-	11.48	[300]
Isopropanol	283.15	-	17.5	[300]
Isopropanol	288.15	-	24.95	[300]
Isopropanol	293.15	-	35.15	[300]
Isopropanol	298.15	-	43.64	[300]
Isopropanol	303.15	-	67.46	[300]
Isopropanol	308.15	-	90.75	[300]
Isopropanol	313.15	-	129.4	[300]
Methanol	278.15	-	10.4	[300]
Methanol	283.15	-	19.67	[300]
Methanol	288.15	-	29.81	[300]
Methanol	293.15	-	41.58	[300]
Methanol	298.15	-	54.27	[300]
Methanol	303.15	-	83.56	[300]
Methanol	308.15	-	124.9	[300]
Methanol	313.15	-	193.1	[300]
Methyl acetate	278.15	-	51.01	[300]
Methyl acetate	283.15	-	68.49	[300]
Methyl acetate	288.15	-	86.26	[300]
Methyl acetate	293.15	-	106.9	[300]
Methyl acetate	298.15	-	131.7	[300]
Methyl acetate	303.15	-	160.5	[300]
Methyl acetate	308.15	-	197.1	[300]
Methyl acetate	313.15	-	240.8	[300]
Propyl acetate	278.15	-	70.82	[300]
Propyl acetate	283.15	-	87.4	[300]
Propyl acetate	288.15	-	106.3	[300]
Propyl acetate	293.15	-	125.0	[300]
Propyl acetate	298.15	-	149.5	[300]
Propyl acetate	303.15	-	176.5	[300]
Propyl acetate	308.15	-	207.6	[300]
Propyl acetate	313.15	-	243.4	[300]
isopropyl acetate	278.15	-	56.52	[300]
isopropyl acetate	283.15	-	72.19	[300]
isopropyl acetate	288.15	-	88.17	[300]
isopropyl acetate	293.15	-	106.9	[300]
isopropyl acetate	298.15	-	129.1	[300]
isopropyl acetate	303.15	-	155.5	[300]
isopropyl acetate	308.15	-	186.6	[300]
isopropyl acetate	313.15	-	222.2	[300]

Molecule 3D descriptors

Descriptor	Value
PMI1	1435.0842
PMI2	4097.0446
PMI3	4927.8163
NPR1	0.2912
NPR2	0.8314
RadiusOfGyration	4.0716
InertialShapeFactor	0.0006
Eccentricity	0.9567
Asphericity	0.3651
SpherocityIndex	0.2837
PBF	1.0477