3-[(2-chlorophenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 47127
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: c1(c(Cl)cccc1)COC1CCNC1.Cl
• Canonical SMILES: Clc1ccccc1COC1CNCC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-11-4-2-1-3-9(11)8-14-10-5-6-13-7-10;/h1-4,10,13H,5-8H2;1H
• InChIKey: GGLQACPABZJEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(2-chlorophenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(2-Chlorobenzyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561009
• PubChem SID: 162051890
• PubChem CID: 53409392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.197292
• LogD (pH = 7.4): -0.8159526
• Log P: 2.0368657
• Molar Refractivity: 57.7209 cm^3
• Polarizability: 22.886063 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