5-hydroxy-6-iodopyridine-3-carboxylic acid

• ChemBase ID: 114024
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: c1(C(=O)O)cc(c(nc1)I)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)O)I
• InChI: InChI=1S/C6H4INO3/c7-5-4(9)1-3(2-8-5)6(10)11/h1-2,9H,(H,10,11)
• InChIKey: NYMYBMSOYUXVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-6-iodopyridine-3-carboxylic acid
• Synonyms: 5-hydroxy-6-iodonicotinic acid

Database IDs

• CAS Number: 59288-39-0
• MDL Number: MFCD11977428
• PubChem SID: 162099406
• PubChem CID: 13515616

CALCULATED PROPERTIES

• Acid pKa: 3.6887856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74159306
• LogD (pH = 7.4): -2.425267
• Log P: 1.0711231
• Molar Refractivity: 46.2088 cm^3
• Polarizability: 18.021864 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.73

Product Information

• Purity: 95+%