Basic information
- CAS
125572-93-2- Standard SMILES
CCC[NH+](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
Overview
See also: Rotigotine hydrochloride (preferred).
Names & identifiers
- Preferred name
- C19H25NOS.HCl
- IUPAC
- [(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propyl-(2-thiophen-2-ylethyl)azanium chloride
- English name
- (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride
- Molecular formula
- C19H26ClNOS
- Molecular weight
- 351.93
Names & synonyms
C19H25NOS.HCl[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propyl-(2-thiophen-2-ylethyl)azanium;chloriderotigotine HClRotigotine hydrochloride(6S)-CS-1395Rotigotina HClRotigotine hydrochloAbametapir Impurity 22hydrochloride hcl powderRotocontine hydrochlorideCEXBONHIOKGWNU-NUDVEOEASA-N
Database identifiers
- CAS
125572-93-2- PubChem CID
- 59226
Properties
Computed structural properties
- Topological polar surface area
- 52.9 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501-P273-P501
Chemistry & industry
Applications
UsesIt is a non-ergot dopamine agonist drug and is indicated for the treatment of Parkinson’s disease.
Suppliers100 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]
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 · [email protected]
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.+86057186818502 13588463833 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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