sodium 4-iodopyridine-2-carboxylic acid

• ChemBase ID: 800429
• Molecular Formular: C6H4INNaO2+
• Molecular Mass: 271.9957
• Monoisotopic Mass: 271.91844565
• SMILES: [Na+].n1c(cc(cc1)I)C(=O)O
• Canonical SMILES: OC(=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
• InChIKey: MXBYKBIRCCTBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618107-88-3

CALCULATED PROPERTIES

• Acid pKa: 0.8689605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14802846
• LogD (pH = 7.4): -1.5943909
• Log P: 0.8539368
• Molar Refractivity: 44.1478 cm^3
• Polarizability: 17.2091 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%