dimethyl[(3S)-3-[(2H7)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine

• ChemBase ID: 173617
• Molecular Formular: C19H21NOS
• Molecular Mass: 311.44114
• Monoisotopic Mass: 311.1343853
• SMILES: c1ccc2c(c1O[C@H](c1cccs1)CCN(C)C)cccc2
• Canonical SMILES: CN(CC[C@@H](c1cccs1)Oc1cccc2c1cccc2)C
• InChI: InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: JFTURWWGPMTABQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(3S)-3-[(^2H₇)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine
• IUPAC Traditional name: dimethyl[(3S)-3-[(^2H₇)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine
• Synonyms: (S)-N,N-Dimethyl-3-(1-naphthalenyl-d7-oxy)-3-(2-thienyl)propanamine; (γS)-N,N-Dimethyl-γ-(1-naphthalenyl-d7-oxy)-2-thiophenepropanamine; N-Methyl Duloxetine-d7

Database IDs

• PubChem SID: 164229527
• PubChem CID: 45043298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4401895
• LogD (pH = 7.4): 3.0823371
• Log P: 4.580777
• Molar Refractivity: 93.0286 cm^3
• Polarizability: 37.587944 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M303882

Duloxetine intermediate.

REFERENCES

• Sorbera, L., et al.: Drugs Future, 25, 907 (2000)
• Bymaster, F., et al.: Bioorg. Med. Chem. Lett., 13, 4477 (2000)
• Wada, M., et al.: Biosci. Biotechnol. Biochem., 68, 1481 (2000)