3-[(1-bromonaphthalen-2-yl)oxy]pyrrolidine

• ChemBase ID: 21088
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: c1(c(OC2CCNC2)ccc2c1cccc2)Br
• Canonical SMILES: Brc1c(ccc2c1cccc2)OC1CNCC1
• InChI: InChI=1S/C14H14BrNO/c15-14-12-4-2-1-3-10(12)5-6-13(14)17-11-7-8-16-9-11/h1-6,11,16H,7-9H2
• InChIKey: BRAMEEWPRNLUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-bromonaphthalen-2-yl)oxy]pyrrolidine
• IUPAC Traditional name: 3-[(1-bromonaphthalen-2-yl)oxy]pyrrolidine
• Synonyms: 3-[(1-Bromo-2-naphthyl)oxy]pyrrolidine

Database IDs

• MDL Number: MFCD08687046
• PubChem SID: 160984395
• PubChem CID: 45075529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.071589984
• LogD (pH = 7.4): 0.44427347
• Log P: 3.1576023
• Molar Refractivity: 71.8852 cm^3
• Polarizability: 29.33533 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