1-(4-iodophenyl)piperidin-2-one

• ChemBase ID: 51903
• Molecular Formular: C11H12INO
• Molecular Mass: 301.12355
• Monoisotopic Mass: 300.99636201
• SMILES: N1(C(=O)CCCC1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)N1CCCCC1=O
• InChI: InChI=1S/C11H12INO/c12-9-4-6-10(7-5-9)13-8-2-1-3-11(13)14/h4-7H,1-3,8H2
• InChIKey: OYDSTJMVOOOYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-iodophenyl)piperidin-2-one
• Synonyms: 1-(4-Iodophenyl)piperidin-2-one; 1-(4-IODO-PHENYL)-PIPERIDIN-2-ONE

Database IDs

• CAS Number: 385425-15-0
• MDL Number: MFCD04037128
• PubChem SID: 162056666
• PubChem CID: 22352232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6755383
• LogD (pH = 7.4): 2.6755383
• Log P: 2.6755383
• Molar Refractivity: 64.8957 cm^3
• Polarizability: 25.122269 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%