3-iodo-1-[(4-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 795766
• Molecular Formular: C13H16INO2
• Molecular Mass: 345.17611
• Monoisotopic Mass: 345.02257676
• SMILES: C1CCN(C(=O)C1I)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1=O)I
• InChI: InChI=1S/C13H16INO2/c1-17-11-6-4-10(5-7-11)9-15-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3
• InChIKey: IZCBEQINRKNTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-[(4-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-iodo-1-[(4-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 3-Iodo-1-(4-Methoxybenzyl)piperidin-2-one

Database IDs

• CAS Number: 1245646-02-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5471802
• LogD (pH = 7.4): 2.5471802
• Log P: 2.5471802
• Molar Refractivity: 75.7052 cm^3
• Polarizability: 29.362288 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%