4-(3-methylphenyl)piperidine hydrochloride

• ChemBase ID: 19430
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(cccc(c1)C)C1CCNCC1.Cl
• Canonical SMILES: Cc1cccc(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-10-3-2-4-12(9-10)11-5-7-13-8-6-11;/h2-4,9,11,13H,5-8H2,1H3;1H
• InChIKey: ZVKQARCPEZNELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-methylphenyl)piperidine hydrochloride
• Synonyms: 4-(3-Methylphenyl)piperidine hydrochloride

Database IDs

• CAS Number: 80120-03-2
• MDL Number: MFCD02178907
• PubChem SID: 160982737
• PubChem CID: 21936967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6304651
• LogD (pH = 7.4): 0.022006143
• Log P: 2.591732
• Molar Refractivity: 56.5202 cm^3
• Polarizability: 22.077408 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false