2-hydroxy-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 42876
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: c1(c(ncc(c1)I)O)C(=O)O
• Canonical SMILES: Ic1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4INO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: WIUHBFOGCTVLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-iodopyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-5-iodonicotinic acid; 2-Hydroxy-5-iodopyridine-3-carboxylic acid

Database IDs

• CAS Number: 390360-97-1
• MDL Number: MFCD11100199
• PubChem SID: 162047639
• PubChem CID: 10849256

CALCULATED PROPERTIES

• Acid pKa: 3.4435441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23700063
• LogD (pH = 7.4): -1.1085423
• Log P: 2.282993
• Molar Refractivity: 46.8142 cm^3
• Polarizability: 17.944077 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266 °C; 264-266°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%