pyrimidine-2,4,6-triol

• ChemBase ID: 289465
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: Oc1cc(O)nc(O)n1
• Canonical SMILES: Oc1cc(O)nc(n1)O
• InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)
• InChIKey: GWEJPUMJAQFCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4,6-triol
• IUPAC Traditional name: 2,4,6-trihydroxypyrimidine
• Synonyms: 2,4,6-Trihydroxypyrimidine

Database IDs

• CAS Number: 67-52-7
• MDL Number: MFCD00006666
• PubChem SID: 180674996
• PubChem CID: 513624

CALCULATED PROPERTIES

• Acid pKa: 11.783807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0067403
• LogD (pH = 7.4): 1.0067229
• Log P: 1.0067406
• Molar Refractivity: 29.238 cm^3
• Polarizability: 10.558259 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%