Rotigotine

C₁₉H₂₅NOSCAS 99755-59-6315.48 g/mol

Open in Covalent MOL file

Phenol Tertiary amine

Properties

Molecular formula: C₁₉H₂₅NOS
Molar mass: 315.48 g/mol
Exact mass: 315.1657 Da
Water solubility: soluble
logP: 4.27Crippen estimate
Polar surface area: 23.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H336 May cause drowsiness or dizziness25% of notifiers
H361 Suspected of damaging fertility or the unborn child75% of notifiers
H362 May cause harm to breast-fed children75% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P270, P271, P273, P280, P301+P317, P304+P340, P318, P319, P330, P403+P233, P405, P501

Identifiers

CAS number

99755-59-6

SMILES

CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1

InChIKey

KFQYTPMOWPVWEJ-INIZCTEOSA-N

InChI

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/t16-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (S)-
(6S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
(-)-N 0437
N 0923
SPM 962
Neupro
(S)-6-[Propyl[2-(thiophen-2-yl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-ol
(S)-(-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
(S)-(-)-Rotigotine
(S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-naphth-1-ol
(6S)-6-[Propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
1-Naphthalenol 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
Leganto

Work with Rotigotine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenol92206-54-7Stereo not defined Rotigotine hydrochloride125572-93-2Salt

Similar compounds

2-Propylthiophene1551-27-539 % similar 2-Butylthiophene1455-20-537 % similar 2-(2-Ethylhexyl)thiophene4891-44-537 % similar 2-Pentylthiophene4861-58-937 % similar 2-Hexylthiophene18794-77-936 % similar 2-Octylthiophene880-36-436 % similar Quinagolide hydrochloride94424-50-735 % similar 4-Indanol1641-41-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook