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

• ChemBase ID: 167873
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1[nH]c(=O)cc(n1)O
• Canonical SMILES: Oc1nc[nH]c(=O)c1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
• InChIKey: DUFGYCAXVIUXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-3H-pyrimidin-4-one
• Synonyms: 4,6-Pyrimidinediol; 6-Hydroxy-4(1H)-pyrimidinone; NSC 22838; 4,6-Dihydroxypyrimidine; 6-hydroxypyrimidin-4(3H)-one

Database IDs

• CAS Number: 1193-24-4
• MDL Number: MFCD00016733
• PubChem SID: 162262006
• PubChem CID: 14512

CALCULATED PROPERTIES

• Acid pKa: 7.832648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4238158
• LogD (pH = 7.4): -0.5582469
• Log P: -0.4218011
• Molar Refractivity: 36.1377 cm^3
• Polarizability: 9.792486 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Yellow Powder
• Melting Point: >300°C; 262 - 264°C
• Hydrophobicity(logP): -0.817

Product Information

• Purity: 95%