3-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}pyrrolidine hydrochloride

• ChemBase ID: 46138
• Molecular Formular: C15H16Br2ClNO
• Molecular Mass: 421.55464
• Monoisotopic Mass: 418.92871582
• SMILES: c12c(c(OCC3CNCC3)ccc1cc(cc2)Br)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2Br)OCC1CNCC1.Cl
• InChI: InChI=1S/C15H15Br2NO.ClH/c16-12-2-3-13-11(7-12)1-4-14(15(13)17)19-9-10-5-6-18-8-10;/h1-4,7,10,18H,5-6,8-9H2;1H
• InChIKey: IVGGDFFIFBFERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{[(1,6-dibromonaphthalen-2-yl)oxy]methyl}pyrrolidine hydrochloride
• Synonyms: 3-{[(1,6-Dibromo-2-naphthyl)oxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560025
• PubChem SID: 162050901
• PubChem CID: 53409570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80433047
• LogD (pH = 7.4): 0.96294045
• Log P: 4.0439034
• Molar Refractivity: 84.4916 cm^3
• Polarizability: 33.99996 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false