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

• ChemBase ID: 289538
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: O=c1[nH]cncc1O
• Canonical SMILES: Oc1cnc[nH]c1=O
• InChI: InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)
• InChIKey: URCOLWAKIPNTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-hydroxy-3H-pyrimidin-4-one
• Synonyms: 5-Hydroxypyrimidin-4(3H)-one

Database IDs

• CAS Number: 15837-41-9
• MDL Number: MFCD11656602
• PubChem SID: 180675069
• PubChem CID: 417875

CALCULATED PROPERTIES

• Acid pKa: 7.55797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8083915
• LogD (pH = 7.4): -1.0336999
• Log P: -0.80460703
• Molar Refractivity: 26.8266 cm^3
• Polarizability: 9.792486 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%