sodium 4-iodopyridine-2-carboxylate

• ChemBase ID: 23705
• Molecular Formular: C6H3INNaO2
• Molecular Mass: 270.98776
• Monoisotopic Mass: 270.91062062
• SMILES: c1cnc(cc1I)C(=O)O[Na]
• Canonical SMILES: [Na]OC(=O)c1cc(I)ccn1
• 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

Database IDs

• CAS Number: 618107-88-3
• MDL Number: MFCD05663508
• PubChem SID: 160987012
• PubChem CID: 23688303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9514611
• LogD (pH = 7.4): 1.9514995
• Log P: 1.9515
• Molar Refractivity: 43.2202 cm^3
• Polarizability: 19.089241 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false