3-[(2,4-dichloronaphthalen-1-yl)oxy]azetidine

• ChemBase ID: 45916
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c2c(c(cc1Cl)Cl)cccc2)OC1CNC1
• Canonical SMILES: Clc1cc(Cl)c2c(c1OC1CNC1)cccc2
• InChI: InChI=1S/C13H11Cl2NO/c14-11-5-12(15)13(17-8-6-16-7-8)10-4-2-1-3-9(10)11/h1-5,8,16H,6-7H2
• InChIKey: XQNRTHFJSDEPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichloronaphthalen-1-yl)oxy]azetidine
• IUPAC Traditional name: 3-[(2,4-dichloronaphthalen-1-yl)oxy]azetidine
• Synonyms: 3-[(2,4-Dichloro-1-naphthyl)oxy]azetidine

Database IDs

• MDL Number: MFCD13559870
• PubChem SID: 162050679
• PubChem CID: 22451491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7260109
• LogD (pH = 7.4): 2.3964207
• Log P: 3.5369794
• Molar Refractivity: 69.0066 cm^3
• Polarizability: 28.584593 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