6-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 114315
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1c(ncnc1O)c1cnccc1
• Canonical SMILES: Oc1ncnc(c1)c1cccnc1
• InChI: InChI=1S/C9H7N3O/c13-9-4-8(11-6-12-9)7-2-1-3-10-5-7/h1-6H,(H,11,12,13)
• InChIKey: VHXOIGBNHXBUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 6-pyridin-3-ylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD16630186
• PubChem SID: 162099415
• PubChem CID: 33676375

CALCULATED PROPERTIES

• Acid pKa: 12.189801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1347451
• LogD (pH = 7.4): 1.1557474
• Log P: 1.1560309
• Molar Refractivity: 47.624 cm^3
• Polarizability: 19.202246 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.352

Product Information

• Purity: 95+%