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

• ChemBase ID: 61887
• Molecular Formular: C8H8INO4
• Molecular Mass: 309.05789
• Monoisotopic Mass: 308.94980574
• SMILES: c1(c(c(c(nc1)O)I)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1O)I)O
• InChI: InChI=1S/C8H8INO4/c1-2-14-8(13)4-3-10-7(12)5(9)6(4)11/h3H,2H2,1H3,(H2,10,11,12)
• InChIKey: NAEVKPUTXWCATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dihydroxy-5-iodopyridine-3-carboxylate

Database IDs

• MDL Number: MFCD20921606
• PubChem SID: 162027626
• PubChem CID: 66545198

CALCULATED PROPERTIES

• Acid pKa: 9.028156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6820037
• LogD (pH = 7.4): 2.6722386
• Log P: 2.6821296
• Molar Refractivity: 58.3128 cm^3
• Polarizability: 22.453192 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241 °C; 239-241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%