3-iodopyridine-2-carboxylic acid

• ChemBase ID: 70676
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1(c(cccn1)I)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1I
• InChI: InChI=1S/C6H4INO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
• InChIKey: NBPSOUHMLHTKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridine-2-carboxylic acid
• IUPAC Traditional name: 3-iodopyridine-2-carboxylic acid
• Synonyms: 3-Iodopicolinic acid; 3-IODOPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 73841-32-4
• MDL Number: MFCD01928487
• PubChem SID: 162036389
• PubChem CID: 11253692

CALCULATED PROPERTIES

• Acid pKa: 0.5199361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3801131
• LogD (pH = 7.4): -1.6755708
• Log P: 0.8864478
• Molar Refractivity: 44.1478 cm^3
• Polarizability: 17.21856 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%