sodium 4-iodopyridine-2-carboxylate

• ChemBase ID: 102039
• Molecular Formular: C6H3INNaO2
• Molecular Mass: 270.98776
• Monoisotopic Mass: 270.91062062
• SMILES: c1cnc(cc1I)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(I)ccn1.[Na+]
• InChI: InChI=1S/C6H4INO2.Na/c7-4-1-2-8-5(3-4)6(9)10;/h1-3H,(H,9,10);/q;+1/p-1
• InChIKey: MXBYKBIRCCTBQG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-iodopyridine-2-carboxylate
• IUPAC Traditional name: sodium 4-iodopyridine-2-carboxylate
• Synonyms: 4-Iodo-pyridine-2-carboxylic acid, sodium salt; 4-Iodo-pyridine-2-carboxylic acid, sodium salt

Database IDs

• CAS Number: 618107-88-3
• MDL Number: MFCD05663508
• PubChem SID: 162089530
• PubChem CID: 23688303

CALCULATED PROPERTIES

• Acid pKa: 0.8689605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14802846
• LogD (pH = 7.4): -1.5943909
• Log P: 0.8539368
• Molar Refractivity: 54.9849 cm^3
• Polarizability: 17.10677 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H3INNaO2

DETAILS

Sigma Aldrich - ADE000263

Other Notes
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