4-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-1-ol hydrobromide

• ChemBase ID: 173300
• Molecular Formular: C18H20BrNOS
• Molecular Mass: 378.3265
• Monoisotopic Mass: 377.04489727
• SMILES: c1(ccc(c2c1cccc2)O)C(CCNC)c1cccs1.Br
• Canonical SMILES: CNCCC(c1ccc(c2c1cccc2)O)c1cccs1.Br
• InChI: InChI=1S/C18H19NOS.BrH/c1-19-11-10-16(18-7-4-12-21-18)14-8-9-17(20)15-6-3-2-5-13(14)15;/h2-9,12,16,19-20H,10-11H2,1H3;1H
• InChIKey: UMGWEUXXOVJDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-1-ol hydrobromide
• IUPAC Traditional name: 4-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-1-ol hydrobromide
• Synonyms: 4-[3-(Methylamino)-1-(2-thienyl)propyl]-1-naphthalenol Hydrobromide (Duloxetine Impurity)

Database IDs

• CAS Number: 949096-01-9
• PubChem SID: 164229210
• PubChem CID: 46782189

CALCULATED PROPERTIES

• Acid pKa: 9.485908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0628073
• LogD (pH = 7.4): 1.722515
• Log P: 3.460682
• Molar Refractivity: 88.7036 cm^3
• Polarizability: 35.548176 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M287200

Duloxetine impurity; also a related compound of Duloxetine metabolite.