methyl[(3R)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

• ChemBase ID: 73247
• Molecular Formular: C18H19NOS
• Molecular Mass: 297.41456
• Monoisotopic Mass: 297.11873523
• SMILES: c1cc(c2c(c1)cccc2)O[C@H](CCNC)c1sccc1
• Canonical SMILES: CNCC[C@H](c1cccs1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
• InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3R)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine
• IUPAC Traditional name: (R)-duloxetine
• Synonyms: Ariclaim; Duloxetine (Cymbalta)

Database IDs

• CAS Number: 116539-60-7
• PubChem SID: 162038167
• PubChem CID: 10334821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0008107
• LogD (pH = 7.4): 1.9402544
• Log P: 4.197729
• Molar Refractivity: 87.7339 cm^3
• Polarizability: 35.708214 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: Serotonin receptor

Product Information

• Salt Data: Free base

DETAILS

Selleck Chemicals - S2034

Biological Activity: