1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 113015
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: n1c(c(cc(c1C)C(=O)C)I)OC
• Canonical SMILES: COc1nc(C)c(cc1I)C(=O)C
• InChI: InChI=1S/C9H10INO2/c1-5-7(6(2)12)4-8(10)9(11-5)13-3/h4H,1-3H3
• InChIKey: KWJJIIBZJWPHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethanone
• Synonyms: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

Database IDs

• PubChem SID: 162106873
• PubChem CID: 71300244

CALCULATED PROPERTIES

• Acid pKa: 15.826057
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8103083
• LogD (pH = 7.4): 1.8103217
• Log P: 1.8103218
• Molar Refractivity: 59.0346 cm^3
• Polarizability: 22.73487 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112 °C

Product Information

• Purity: >97%