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

• ChemBase ID: 114316
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1c(ncnc1O)c1ncccc1
• Canonical SMILES: Oc1ncnc(c1)c1ccccn1
• InChI: InChI=1S/C9H7N3O/c13-9-5-8(11-6-12-9)7-3-1-2-4-10-7/h1-6H,(H,11,12,13)
• InChIKey: RLWZHQRRTCKCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 6-pyridin-2-ylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD12032899
• PubChem SID: 162100555
• PubChem CID: 33676379

CALCULATED PROPERTIES

• Acid pKa: 12.035279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5410951
• LogD (pH = 7.4): 1.5418614
• Log P: 1.5418812
• Molar Refractivity: 47.252 cm^3
• Polarizability: 19.207342 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.50953

Product Information

• Purity: 95+%