6-(pyridin-4-yl)pyrimidin-4-ol

• ChemBase ID: 114317
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1c(ncnc1O)c1ccncc1
• Canonical SMILES: Oc1ncnc(c1)c1ccncc1
• InChI: InChI=1S/C9H7N3O/c13-9-5-8(11-6-12-9)7-1-3-10-4-2-7/h1-6H,(H,11,12,13)
• InChIKey: BOHUACKGQQGLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(pyridin-4-yl)pyrimidin-4-ol
• Synonyms: 6-pyridin-4-ylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD16630185
• PubChem SID: 162099616
• PubChem CID: 11819495

CALCULATED PROPERTIES

• Acid pKa: 12.225945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1437291
• LogD (pH = 7.4): 1.1558667
• Log P: 1.1560309
• Molar Refractivity: 47.624 cm^3
• Polarizability: 19.200129 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.353

Product Information

• Purity: 95+%