4-(4-iodophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47247
• Molecular Formular: C12H17ClINO
• Molecular Mass: 353.62695
• Monoisotopic Mass: 353.00433985
• SMILES: N1CCC(COc2ccc(I)cc2)CC1.Cl
• Canonical SMILES: Ic1ccc(cc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16INO.ClH/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10;/h1-4,10,14H,5-9H2;1H
• InChIKey: BVOMENUSDUCXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-iodophenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(4-Iodophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561121
• PubChem SID: 162052010
• PubChem CID: 53409956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3825429
• LogD (pH = 7.4): 0.07822788
• Log P: 2.848878
• Molar Refractivity: 70.8581 cm^3
• Polarizability: 27.89764 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false