6-hydroxy-5-iodo-3,4-dihydropyrimidin-4-one

• ChemBase ID: 293040
• Molecular Formular: C4H3IN2O2
• Molecular Mass: 237.98329
• Monoisotopic Mass: 237.92392535
• SMILES: O=c1[nH]cnc(O)c1I
• Canonical SMILES: Oc1nc[nH]c(=O)c1I
• InChI: InChI=1S/C4H3IN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
• InChIKey: OAUCVETUZZGRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-iodo-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-iodo-3H-pyrimidin-4-one
• Synonyms: 6-Hydroxy-5-iodopyrimidin-4(3H)-one

Database IDs

• CAS Number: 1429056-25-6
• PubChem SID: 180678571
• PubChem CID: 66286989

CALCULATED PROPERTIES

• Acid pKa: 5.942945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42956
• LogD (pH = 7.4): -1.2080916
• Log P: 0.5638844
• Molar Refractivity: 49.4867 cm^3
• Polarizability: 15.202398 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%