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

• ChemBase ID: 46885
• Molecular Formular: C14H14Br2ClNO
• Molecular Mass: 407.52806
• Monoisotopic Mass: 404.91306575
• SMILES: c1(c2c(cc(cc2)Br)ccc1OC1CCNC1)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2Br)OC1CNCC1.Cl
• InChI: InChI=1S/C14H13Br2NO.ClH/c15-10-2-3-12-9(7-10)1-4-13(14(12)16)18-11-5-6-17-8-11;/h1-4,7,11,17H,5-6,8H2;1H
• InChIKey: BQJOSPITZYBYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560772
• PubChem SID: 162051648
• PubChem CID: 56830686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6971642
• LogD (pH = 7.4): 1.2130636
• Log P: 3.9263551
• Molar Refractivity: 79.508 cm^3
• Polarizability: 32.18035 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false