4-(4-chloro-3-methylphenoxy)piperidine hydrochloride

• ChemBase ID: 47240
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: c1(c(ccc(c1)OC1CCNCC1)Cl)C.Cl
• Canonical SMILES: Clc1ccc(cc1C)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c1-9-8-11(2-3-12(9)13)15-10-4-6-14-7-5-10;/h2-3,8,10,14H,4-7H2,1H3;1H
• InChIKey: UNXSRXMIIOVHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-chloro-3-methylphenoxy)piperidine hydrochloride
• Synonyms: 4-(4-Chloro-3-methylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561114
• PubChem SID: 162052003
• PubChem CID: 56831101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6305999
• LogD (pH = 7.4): 0.21371868
• Log P: 2.576799
• Molar Refractivity: 62.5236 cm^3
• Polarizability: 24.628094 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