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Rotigotine hydrochloride

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Name

Rotigotine hydrochloride

EINECS 603-080-0
CAS No. 125572-93-2 Density 1.2g/cm3 at 20℃
PSA 51.71000 LogP 5.06770
Solubility N/A Melting Point 186.5-187.5oC
Formula C19H25NOS.HCl Boiling Point 470.1 °C at 760 mmHg
Molecular Weight 351.941 Flash Point 238.1 °C
Transport Information N/A Appearance Almost white to white crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 125572-93-2 ((6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride) Hazard Symbols N/A
Synonyms

1-Naphthalenol,5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (6S)-(9CI);1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-,hydrochloride, (S)-;(-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphtholhydrochloride;

Article Data 13

Rotigotine hydrochloride Specification

The IUPAC name of Rotigotine hydrochloride is (6S)-6-[Propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride. With the CAS registry number 125572-93-2, it is also named as 1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-, hydrochloride, (S)-. The product's category is APIs. Besides, it is almost white to white crystalline powder. In addition, its molecular formula is C19H25NOS.HCl and molecular weight is 351.93.

The other characteristics of Rotigotine hydrochloride 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: 37.47 Å2; (13)Flash Point: 238.1 °C; (14)Enthalpy of Vaporization: 76.06 kJ/mol; (15)Boiling Point: 470.1 °C at 760 mmHg; (16)Vapour Pressure: 1.84E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Cl-].Oc1cccc3c1CC[C@H]([NH+](CCC)CCc2sccc2)C3
(2)InChI:InChI=1/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
(3)InChIKey:CEXBONHIOKGWNU-NTISSMGPBO
(4)Std. 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
(5)Std. InChIKey:CEXBONHIOKGWNU-NTISSMGPSA-N

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