2-[(4-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806783
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.C1CCNC(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1CCCCN1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-7-5-11(6-8-13)10-12-4-2-3-9-14-12;/h5-8,12,14H,2-4,9-10H2,1H3;1H
• InChIKey: UFPRWNDRHISRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 2-(4-METHOXY-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 420137-09-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6529983
• LogD (pH = 7.4): -0.063595705
• Log P: 2.572718
• Molar Refractivity: 62.3364 cm^3
• Polarizability: 24.635103 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%