ethyl 2-hydroxy-6-iodo-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 61651
• Molecular Formular: C11H9IN2O3
• Molecular Mass: 344.10523
• Monoisotopic Mass: 343.96579016
• SMILES: c1(c(nc2ncc(cc2c1)I)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(I)cnc2nc1O
• InChI: InChI=1S/C11H9IN2O3/c1-2-17-11(16)8-4-6-3-7(12)5-13-9(6)14-10(8)15/h3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: IHTBZUFLFJYKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-iodo-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-6-iodo-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 2-hydroxy-6-iodo-1,8-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD19982781
• PubChem SID: 162027392
• PubChem CID: 56773860

CALCULATED PROPERTIES

• Acid pKa: 10.297018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4683473
• LogD (pH = 7.4): 3.467813
• Log P: 3.4683542
• Molar Refractivity: 71.826 cm^3
• Polarizability: 27.521755 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291 °C; 289-291°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%