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5’-Deshydroxy-5’-methoxy Rotigotine

CAT: 0572-TRC-D221705-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D221705-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1148154-91-9
Synonyms
2-Thiopheneethanamine, N-propyl-N-[(2S)-1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl]-; N-Propyl-N-[(2S)-1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl]-2-thiopheneethanamine; (2S)-5-Methoxy-N-propyl-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine; Methoxy Rotigotine
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCCN(CCc1cccs1)[C@H]2CCc3c(C2)cccc3OC
Molecular Formula
C20 H27 N O S
Molecular Weight
329.5
InChI
InChI=1S/C20H27NOS/c1-3-12-21(13-11-18-7-5-14-23-18)17-9-10-19-16(15-17)6-4-8-20(19)22-2/h4-8,14,17H,3,9-13,15H2,1-2H3/t17-/m0/s1
Additionnal Information
IUPAC name: (2S)-5-methoxy-N-propyl-N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(S)-5-Methoxy-N-propyl-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CAS Number1148154-91-9
PubChem CID58320993
IUPAC Name(2S)-5-methoxy-N-propyl-N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
Molecular FormulaC20H27NOS
Molecular Weight329.5
XLogP5.2
Topological Polar Surface Area40.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity351
SMILES
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3OC
InChI
InChI=1S/C20H27NOS/c1-3-12-21(13-11-18-7-5-14-23-18)17-9-10-19-16(15-17)6-4-8-20(19)22-2/h4-8,14,17H,3,9-13,15H2,1-2H3/t17-/m0/s1
InChIKey
AXOQYAWBBDSEMG-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-Methoxy-N-propyl-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CAS: 1148154-91-9
CID: 58320993
Formula: C20H27NOS
MW: 329.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.5
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass329.18133566
Monoisotopic Mass329.18133566
Topological Polar Surface Area40.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity351
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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