2-ethoxy-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 84554
• Molecular Formular: C8H8INO3
• Molecular Mass: 293.05849
• Monoisotopic Mass: 292.95489112
• SMILES: n1c(c(cc(c1)I)C(=O)O)OCC
• Canonical SMILES: CCOc1ncc(cc1C(=O)O)I
• InChI: InChI=1S/C8H8INO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: DHVUWACWJRDVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-ethoxy-5-iodopyridine-3-carboxylic acid
• Synonyms: 2-Ethoxy-5-iodopyridine-3-carboxylic acid; 3-Carboxy-2-ethoxy-5-iodopyridine; 2-Ethoxy-5-iodonicotinic acid

Database IDs

• CAS Number: 335078-07-4
• MDL Number: MFCD09836165
• PubChem SID: 162071670
• PubChem CID: 22648229

CALCULATED PROPERTIES

• Acid pKa: 4.4143286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0172778
• LogD (pH = 7.4): -0.7412511
• Log P: 2.135695
• Molar Refractivity: 56.0451 cm^3
• Polarizability: 21.558352 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 97%