methyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate

• ChemBase ID: 45152
• Molecular Formular: C7H6INO4
• Molecular Mass: 295.03131
• Monoisotopic Mass: 294.93415568
• SMILES: c1(c(c(c(nc1)O)I)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1O)I)O
• InChI: InChI=1S/C7H6INO4/c1-13-7(12)3-2-9-6(11)4(8)5(3)10/h2H,1H3,(H2,9,10,11)
• InChIKey: UVMXGUNKQKCMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate
• Synonyms: Methyl 4,6-dihydroxy-5-iodonicotinate

Database IDs

• MDL Number: MFCD12922714
• PubChem SID: 162049915
• PubChem CID: 54726713

CALCULATED PROPERTIES

• Acid pKa: 9.031078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3251965
• LogD (pH = 7.4): 2.3154962
• Log P: 2.3253217
• Molar Refractivity: 53.5642 cm^3
• Polarizability: 20.676207 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%