4-iodo-1,2-dihydropyridin-2-one

• ChemBase ID: 71421
• Molecular Formular: C5H4INO
• Molecular Mass: 220.99583
• Monoisotopic Mass: 220.93376175
• SMILES: c1c(=O)[nH]ccc1I
• Canonical SMILES: Ic1cc[nH]c(=O)c1
• InChI: InChI=1S/C5H4INO/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
• InChIKey: POHJRJNCZQENQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-iodo-1H-pyridin-2-one
• Synonyms: 4-Iodo-1,2-dihydropyridin-2-one; 4-Iodopyridin-2(1H)-one; 4-Iodo-1H-pyridin-2-one 97%; 4-iodo-2-pyridone

Database IDs

• CAS Number: 858839-90-4
• MDL Number: MFCD09702419
• PubChem SID: 162037011
• PubChem CID: 20582535

CALCULATED PROPERTIES

• Acid pKa: 10.314724
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8503522
• LogD (pH = 7.4): 0.84989023
• Log P: 0.8503581
• Molar Refractivity: 41.3192 cm^3
• Polarizability: 15.176399 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C

Safety Information

• Storage Warning: IRRITANT; Toxic

Product Information

• Purity: 95%; 95+%; 97%