2-fluoro-4-iodopyridine-3-carboxylic acid

• ChemBase ID: 68242
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: C(=O)(c1c(ccnc1F)I)O
• Canonical SMILES: OC(=O)c1c(I)ccnc1F
• InChI: InChI=1S/C6H3FINO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: QKPLTGKHTYHYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoro-4-iodopyridine-3-carboxylic acid
• Synonyms: 2-Fluoro-4-iodonicotinic acid

Database IDs

• CAS Number: 884494-51-3
• MDL Number: MFCD03095310
• PubChem SID: 162033974
• PubChem CID: 44754754

CALCULATED PROPERTIES

• Acid pKa: 4.419269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7649019
• LogD (pH = 7.4): -0.9943401
• Log P: 1.8787334
• Molar Refractivity: 45.7509 cm^3
• Polarizability: 17.148487 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%