hydrogen methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine chloride

• ChemBase ID: 288280
• Molecular Formular: C18H19ClNOS-
• Molecular Mass: 332.86756
• Monoisotopic Mass: 332.08758791
• SMILES: [C@@H](Oc1c2c(ccc1)cccc2)(c1cccs1)CCNC.[Cl-]
• Canonical SMILES: CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2.[Cl-]
• InChI: InChI=1S/C18H19NOS.ClH/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;1H/p-1/t17-;/m0./s1
• InChIKey: BFFSMCNJSOPUAY-LMOVPXPDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine chloride
• IUPAC Traditional name: hydrogen duloxetine chloride
• Synonyms: (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 136434-34-9
• MDL Number: MFCD06407958
• PubChem SID: 180673811
• PubChem CID: 57515987

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

Product Information

• Purity: 95+%