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

• ChemBase ID: 268188
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(CC2CCNCC2)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1CC1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-5-3-2-4-12(13)10-11-6-8-14-9-7-11;/h2-5,11,14H,6-10H2,1H3;1H
• InChIKey: FOGMNBVOKCFRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37581-34-3
• MDL Number: MFCD08437508
• PubChem SID: 164324098
• PubChem CID: 17039490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8663581
• LogD (pH = 7.4): -0.4094476
• Log P: 2.3652081
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 24.63749 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%; 98%