4-(2,5-dimethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20952
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(OC2CCNCC2)cc(ccc1C)C.Cl
• Canonical SMILES: Cc1ccc(cc1OC1CCNCC1)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-3-4-11(2)13(9-10)15-12-5-7-14-8-6-12;/h3-4,9,12,14H,5-8H2,1-2H3;1H
• InChIKey: CLZIRYZAJPCXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,5-dimethylphenoxy)piperidine hydrochloride
• Synonyms: 4-(2,5-Dimethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11100497
• PubChem SID: 160984259
• PubChem CID: 45792039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7212232
• LogD (pH = 7.4): 0.12309553
• Log P: 2.4861755
• Molar Refractivity: 62.76 cm^3
• Polarizability: 24.558388 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.671

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%