3-[2-(2,3-dichlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46452
• Molecular Formular: C13H18Cl3NO
• Molecular Mass: 310.64712
• Monoisotopic Mass: 309.04539724
• SMILES: c1(c(Cl)cccc1OCCC1CNCCC1)Cl.Cl
• Canonical SMILES: Clc1cccc(c1Cl)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c14-11-4-1-5-12(13(11)15)17-8-6-10-3-2-7-16-9-10;/h1,4-5,10,16H,2-3,6-9H2;1H
• InChIKey: LOBHJQZKROWRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dichlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2,3-dichlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2,3-Dichlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560339
• PubChem SID: 162051215
• PubChem CID: 56830062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33826935
• LogD (pH = 7.4): 0.7143194
• Log P: 3.5725915
• Molar Refractivity: 71.7062 cm^3
• Polarizability: 28.485067 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false