5-hydroxy-1,4-dihydropyrimidin-4-one

• ChemBase ID: 70873
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1nc(=O)c(c[nH]1)O
• Canonical SMILES: Oc1c[nH]cnc1=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-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-hydroxy-1H-pyrimidin-4-one
• Synonyms: 5-Hydroxy-4(1H)-pyrimidinone; 5-Hydroxypyrimidin-4(1H)-one

Database IDs

• CAS Number: 15837-41-9
• MDL Number: MFCD11656602
• PubChem SID: 162036581
• PubChem CID: 417875

CALCULATED PROPERTIES

• Acid pKa: 9.561921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1456457
• LogD (pH = 7.4): -1.1484077
• Log P: -1.1456103
• Molar Refractivity: 26.6266 cm^3
• Polarizability: 9.792486 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%