4-[(3-methoxyphenyl)methylidene]piperidine hydrochloride

• ChemBase ID: 238547
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=C1CCNCC1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C=C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-15-13-4-2-3-12(10-13)9-11-5-7-14-8-6-11;/h2-4,9-10,14H,5-8H2,1H3;1H
• InChIKey: NSIDFUFKCYWGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)methylidene]piperidine hydrochloride
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methylidene]piperidine hydrochloride
• Synonyms: 4-[(3-methoxyphenyl)methylidene]piperidine hydrochloride

Database IDs

• MDL Number: MFCD22375405
• PubChem SID: 164294457
• PubChem CID: 69764176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1573124
• LogD (pH = 7.4): -0.24041772
• Log P: 2.0423286
• Molar Refractivity: 63.3932 cm^3
• Polarizability: 24.556871 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%