3-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine hydrochloride

• ChemBase ID: 47286
• Molecular Formular: C14H15Cl2NO
• Molecular Mass: 284.181
• Monoisotopic Mass: 283.05306947
• SMILES: c1(c2c(c(cc1)Cl)cccc2)OC1CCNC1.Cl
• Canonical SMILES: Clc1ccc(c2c1cccc2)OC1CNCC1.Cl
• InChI: InChI=1S/C14H14ClNO.ClH/c15-13-5-6-14(17-10-7-8-16-9-10)12-4-2-1-3-11(12)13;/h1-6,10,16H,7-9H2;1H
• InChIKey: VPPIQJWQNMBIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine hydrochloride
• Synonyms: 3-[(4-Chloro-1-naphthyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561158
• PubChem SID: 162052049
• PubChem CID: 56831140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23691261
• LogD (pH = 7.4): 0.2644695
• Log P: 2.9928944
• Molar Refractivity: 69.0672 cm^3
• Polarizability: 28.561468 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