4-(3-methoxyphenyl)piperidine hydrochloride

• ChemBase ID: 19428
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(cccc(c1)OC)C1CCNCC1.Cl
• Canonical SMILES: COc1cccc(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-14-12-4-2-3-11(9-12)10-5-7-13-8-6-10;/h2-4,9-10,13H,5-8H2,1H3;1H
• InChIKey: UFIHUSFFAGVMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-methoxyphenyl)piperidine hydrochloride
• Synonyms: 4-(3-Methoxyphenyl)piperidine hydrochloride

Database IDs

• CAS Number: 325808-20-6
• MDL Number: MFCD02178922
• PubChem SID: 160982735
• PubChem CID: 45073801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3007213
• LogD (pH = 7.4): -0.6345902
• Log P: 1.9206395
• Molar Refractivity: 57.9422 cm^3
• Polarizability: 22.789698 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.262

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%