5-iodopyrimidin-4-ol

• ChemBase ID: 67822
• Molecular Formular: C4H3IN2O
• Molecular Mass: 221.98389
• Monoisotopic Mass: 221.92901073
• SMILES: c1nc(c(cn1)I)O
• Canonical SMILES: Ic1cncnc1O
• InChI: InChI=1S/C4H3IN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: SMIGOGPUTQXOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrimidin-4-ol
• IUPAC Traditional name: 5-iodopyrimidin-4-ol
• Synonyms: 5-Iodopyrimidin-4-ol

Database IDs

• CAS Number: 4349-07-9
• MDL Number: MFCD02666079
• PubChem SID: 162033557
• PubChem CID: 12356582

CALCULATED PROPERTIES

• Acid pKa: 10.713175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2695675
• LogD (pH = 7.4): 1.2693641
• Log P: 1.2695721
• Molar Refractivity: 38.3792 cm^3
• Polarizability: 14.644702 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%