4-[(2,4-dichlorophenyl)methoxy]piperidine hydrochloride

• ChemBase ID: 47129
• Molecular Formular: C12H16Cl3NO
• Molecular Mass: 296.62054
• Monoisotopic Mass: 295.02974718
• SMILES: c1(c(COC2CCNCC2)ccc(c1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COC1CCNCC1.Cl
• InChI: InChI=1S/C12H15Cl2NO.ClH/c13-10-2-1-9(12(14)7-10)8-16-11-3-5-15-6-4-11;/h1-2,7,11,15H,3-6,8H2;1H
• InChIKey: UJNFVKXHPQOUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dichlorophenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2,4-dichlorophenyl)methoxy]piperidine hydrochloride
• Synonyms: 4-[(2,4-Dichlorobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561011
• PubChem SID: 162051892
• PubChem CID: 56831015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5190638
• LogD (pH = 7.4): 0.16935927
• Log P: 2.70087
• Molar Refractivity: 67.3911 cm^3
• Polarizability: 26.613932 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