Basic information
- CAS
125572-93-2- Standard SMILES
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl- InChIKey
CEXBONHIOKGWNU-NTISSMGPSA-N- Molecular formula
- C19H26ClNOS
- Average molar mass
- 351.9 g/mol
- Monoisotopic mass
- 351.1423633
Names & identifiers
- Preferred name
- Rotigotine hydrochloride
- IUPAC
- (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
- English name
- (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride
- Molecular formula
- C19H26ClNOS
- Molecular weight
- 351.93
Names & synonyms
Rotigotine hydrochloride125572-93-2Rotigotine HCl6Q1W9573L2DTXSID80154792ROTIGOTINE HYDROCHLORIDE [MI](-)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol hydrochloride1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)-ROTIGOTINE HYDROCHLORIDE, (-)-ROTIGOTINE HYDROCHLORIDE [USP-RS]ROTIGOTINE HYDROCHLORIDE (USP-RS)1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO)-, HYDROCHLORIDE (1:1), (6S)-
Show more names
(6S)-CS-1395Rotigotina HClRotigotine hydrochloAbametapir Impurity 22hydrochloride hcl powderRotocontine hydrochlorideCEXBONHIOKGWNU-NUDVEOEASA-N
1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-, hydrochloride, (S)-RefChem:883867DTXCID4077283Rotigotine (Hydrochloride)C19H26ClNOSMFCD00906149(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride(S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride
Properties
Computed structural properties
- Topological polar surface area
- 51.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 114 · 114-117°C
- Density
- 1.2 g/cm3 · 1.2g/cm3 at 20℃
- vapor pressure
- 0 · 0-0Pa at 20-25℃
- storage temp.
- room temp
- solubility
- Acetone (Slightly, Heated, Sonicated), DMSO (Slightly), Methanol (Slightly)
- form
- solid
- color
- white to off-white
- Stability
- Hygroscopic
- 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
- InChIKey
- CEXBONHIOKGWNU-NTISSMGPSA-N
- SMILES
- Cl.CCCN(CCc1cccs1)[C@H]2CCc3c(O)cccc3C2
- LogP
- 3.1 at · 3.1 at 20℃ and pH7
- Surface tension
- 72.3 mN/m · 72.3mN/m at 1g/L and 20℃
- FDA UNII
- 6 Q1W9573L2 · 6Q1W9573L2
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27490
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Regulatory information
Regulatory InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27490
Safety data
- wgk
- 2
- hs_code
- 2934990002
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H412-H317-H302
- REACH Registrations
- Active
- Precautionary statements
Chemistry & industry
Applications
UsesIt is a non-ergot dopamine agonist drug and is indicated for the treatment of Parkinson’s disease.
Suppliers107 total
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
苏州景皓生物科技有限公司18136139868; 18136139868
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉灵灵九生物科技有限公司15623309010
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海波以尔化工有限公司[email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
Hangzhou Sage Chemical Co., Ltd.
Related reactions
14 records
Compound notes
Loading…