5-iodopyrimidin-2-ol

• ChemBase ID: 286878
• Molecular Formular: C4H3IN2O
• Molecular Mass: 221.98389
• Monoisotopic Mass: 221.92901073
• SMILES: Oc1ncc(I)cn1
• Canonical SMILES: Ic1cnc(nc1)O
• InChI: InChI=1S/C4H3IN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: PVHCYDBPRLPQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrimidin-2-ol
• IUPAC Traditional name: 5-iodopyrimidin-2-ol
• Synonyms: 5-Iodopyrimidin-2-ol

Database IDs

• CAS Number: 79387-69-2
• PubChem SID: 180672409
• PubChem CID: 11959096

CALCULATED PROPERTIES

• Acid pKa: 12.595227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3539006
• LogD (pH = 7.4): 1.3538979
• Log P: 1.3539007
• Molar Refractivity: 38.0117 cm^3
• Polarizability: 14.639856 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%