3-[(4-bromophenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 47350
• Molecular Formular: C11H15BrClNO
• Molecular Mass: 292.5999
• Monoisotopic Mass: 291.00255379
• SMILES: N1CCC(OCc2ccc(Br)cc2)C1.Cl
• Canonical SMILES: Brc1ccc(cc1)COC1CNCC1.Cl
• InChI: InChI=1S/C11H14BrNO.ClH/c12-10-3-1-9(2-4-10)8-14-11-5-6-13-7-11;/h1-4,11,13H,5-8H2;1H
• InChIKey: KKABXYFEUVVPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(4-bromophenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(4-Bromobenzyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561217
• PubChem SID: 162052113
• PubChem CID: 53409425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0325841
• LogD (pH = 7.4): -0.6512449
• Log P: 2.2015736
• Molar Refractivity: 60.5389 cm^3
• Polarizability: 23.759216 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