4-[(4-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 76312
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CCC(Cc2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)CC1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-4-2-11(3-5-13)10-12-6-8-14-9-7-12;/h2-5,12,14H,6-10H2,1H3;1H
• InChIKey: ZYMIUGACXVWBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 4-(4-Methoxybenzyl)piperidine hydrochloride

Database IDs

• CAS Number: 37581-27-4
• MDL Number: MFCD03840137
• PubChem SID: 162041218
• PubChem CID: 17039488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86635816
• LogD (pH = 7.4): -0.40944827
• Log P: 2.3652081
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 24.635925 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%