Basic information
- CAS
92206-54-7- Standard SMILES
CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1- InChIKey
KFQYTPMOWPVWEJ-UHFFFAOYSA-N- Molecular formula
- C19H25NOS
- Average molar mass
- 315.5 g/mol
- Monoisotopic mass
- 315.16568559
Overview
6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol is a member of tetralins.
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenol
- IUPAC
- 6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
- English name
- 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-
- Molecular formula
- C19H25NOS
- Molecular weight
- 315.47
Names & synonyms
92206-54-75,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenolRefChem:527880111-696-1ent-Rotigotine(Rac)-Rotigotine6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-olRacemic N 04376-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-olCHEMBL104383N-0923
Show more names
RotigotineRotigotine CRS1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-N 0437N-0924R(+)-N-0437(±)-RotigotineRotigotine free baseΔ13-Dehydrochaparrinone
C19H25NOS6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ols4274N 0923(+/-)-rotigotineUNII-5QTR54Z0E16-{Propyl[2-(2-Thienyl)Ethyl]Amino}-5,6,7,8-Tetrahydro-1-Naphthalenolracemic N-0437
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 51.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
DrugsPharmaceuticals
LogP4.70
Solubility9.04e-03 g/L
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 470.1 · 470.1±45.0 °C(Predicted)
- Density
- 1.15 · 1.15
- storage temp.
- 2 · 2-8°C
- pka
- 10.49 · 10.49±0.40(Predicted)
- form
- Solid
- color
- Brown to black
- InChI
- 1S/C19H25NOS/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
- InChIKey
- KFQYTPMOWPVWEJ-UHFFFAOYSA-N
- SMILES
- [s]1c(ccc1)CCN(C2CCc3c(cccc3O)C2)CCC
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
P203, P260, P261, P263, P264, P270, P271, P280, P304+P340, P318, P319, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSTOT SE 3 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H336-H361d-H362
- Hazard Classifications
- Lact.Repr. 2STOT SE 3
- Precautionary statements
- P202-P260-P263-P264-P270-P308+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesRacemic rotigotine EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Suppliers55 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
Related reactions
3 records
Compound notes
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