4-iodopyridine-2-carboxylic acid

• ChemBase ID: 64572
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1(C(=O)O)cc(ccn1)I
• Canonical SMILES: OC(=O)c1cc(I)ccn1
• InChI: InChI=1S/C6H4INO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
• InChIKey: CEYJTEYGGAWURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-iodopyridine-2-carboxylic acid
• Synonyms: 4-iodopicolinic acid; 4-Iodopyridine-2-carboxylic acid; 4-Iodopicolinic acid; 4-Iodopyridine-2-carboxylic acid 96%; 4-Iodo-pyridine-2-carboxylic acid

Database IDs

• CAS Number: 405939-79-9
• MDL Number: MFCD03426666
• PubChem SID: 162030311
• PubChem CID: 818278

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

Physical Property

• Melting Point: 164-166°C
• Partition Coefficient: 1.539

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%