3-(2-bromo-4-phenylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46915
• Molecular Formular: C16H17BrClNO
• Molecular Mass: 354.66928
• Monoisotopic Mass: 353.01820385
• SMILES: c1(c(cc(cc1)c1ccccc1)Br)OC1CCNC1.Cl
• Canonical SMILES: Brc1cc(ccc1OC1CCNC1)c1ccccc1.Cl
• InChI: InChI=1S/C16H16BrNO.ClH/c17-15-10-13(12-4-2-1-3-5-12)6-7-16(15)19-14-8-9-18-11-14;/h1-7,10,14,18H,8-9,11H2;1H
• InChIKey: NOLZWATUOPMBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-phenylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-phenylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-Bromo[1,1'-biphenyl]-4-yl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560802
• PubChem SID: 162051678
• PubChem CID: 56830739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5860163
• LogD (pH = 7.4): 1.0985721
• Log P: 3.815351
• Molar Refractivity: 80.5712 cm^3
• Polarizability: 32.762966 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