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

• ChemBase ID: 21090
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c2c(c(cc1)Cl)cccc2)OC1CCNC1
• Canonical SMILES: Clc1ccc(c2c1cccc2)OC1CNCC1
• InChI: InChI=1S/C14H14ClNO/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
• InChIKey: ZLJALOLCXDZSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687415
• PubChem SID: 160984397
• PubChem CID: 45075530

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