6-(furan-2-yl)pyrimidin-4-ol

• ChemBase ID: 114318
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1c(c2occc2)ncnc1O
• Canonical SMILES: Oc1ncnc(c1)c1ccco1
• InChI: InChI=1S/C8H6N2O2/c11-8-4-6(9-5-10-8)7-2-1-3-12-7/h1-5H,(H,9,10,11)
• InChIKey: LJYSHWWASHJJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(furan-2-yl)pyrimidin-4-ol
• Synonyms: 6-(2-furyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD12032886
• PubChem SID: 162099150
• PubChem CID: 33676384

CALCULATED PROPERTIES

• Acid pKa: 11.974113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4339497
• LogD (pH = 7.4): 1.4339386
• Log P: 1.43395
• Molar Refractivity: 42.1718 cm^3
• Polarizability: 16.971905 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.05

Product Information

• Purity: 95+%