6-hydroxy-5-iodopyridine-3-carbonitrile

• ChemBase ID: 43989
• Molecular Formular: C6H3IN2O
• Molecular Mass: 246.00529
• Monoisotopic Mass: 245.92901073
• SMILES: c1(cnc(c(c1)I)O)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)I)O
• InChI: InChI=1S/C6H3IN2O/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,(H,9,10)
• InChIKey: DULWGPPUDDROTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-5-iodopyridine-3-carbonitrile
• Synonyms: 6-Hydroxy-5-iodonicotinonitrile

Database IDs

• MDL Number: MFCD11840996
• PubChem SID: 162048752
• PubChem CID: 36995461

CALCULATED PROPERTIES

• Acid pKa: 8.54692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.831122
• LogD (pH = 7.4): 1.8020283
• Log P: 1.8315063
• Molar Refractivity: 45.2796 cm^3
• Polarizability: 17.26593 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269 °C; 267-269°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%