6-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 294446
• Molecular Formular: C4H3IN2O2
• Molecular Mass: 237.98329
• Monoisotopic Mass: 237.92392535
• SMILES: O=c1[nH]c(=O)cc([nH]1)I
• Canonical SMILES: Ic1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H3IN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)
• InChIKey: KSLZHGYKGYWHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-iodo-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Iodouracil

Database IDs

• CAS Number: 4269-94-7
• PubChem SID: 180679977
• PubChem CID: 96083

CALCULATED PROPERTIES

• Acid pKa: 8.586667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.79635096
• LogD (pH = 7.4): 0.7695715
• Log P: 0.79670346
• Molar Refractivity: 47.675 cm^3
• Polarizability: 15.091953 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%