methyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 42505
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1(c(=O)[nH]cc(c1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(I)c[nH]c1=O
• InChI: InChI=1S/C7H6INO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: LGUKGFMYVHZDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-iodo-2-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 5-iodo-2-oxo-1,2-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 116387-40-7
• MDL Number: MFCD06659597
• PubChem SID: 162047268
• PubChem CID: 2764465

CALCULATED PROPERTIES

• Acid pKa: 9.492745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8167895
• LogD (pH = 7.4): 0.8137347
• Log P: 0.8168286
• Molar Refractivity: 52.1626 cm^3
• Polarizability: 19.748854 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%