Basic information
- Name:
1-Naphthalenol,5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1),(6S)-
- Superlist Name:
- Rotigotine hydrochloride
- CAS No.:
125572-93-2
- Molecular Structure:
![Molecular Structure of 125572-93-2 (1-Naphthalenol,5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1),(6S)-)](http://www.lookchem.com/300w/2010/0617/125572-93-2.jpg)
- Formula:
- C19H25NOS.HCl
- Molecular Weight:
- 351.93
- 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;
- Boiling Point:
- 470.1 °C at 760 mmHg
- Flash Point:
- 238.1 °C
- Appearance:
- Almost white to white crystalline powder
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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