[5-(4-methylpyridin-2-yl)pyridin-3-yl]methanol

• ChemBase ID: 797011
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(O)c1cc(c2nccc(c2)C)cnc1
• Canonical SMILES: OCc1cncc(c1)c1nccc(c1)C
• InChI: InChI=1S/C12H12N2O/c1-9-2-3-14-12(4-9)11-5-10(8-15)6-13-7-11/h2-7,15H,8H2,1H3
• InChIKey: ICSOJTFCUBWEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methylpyridin-2-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(4-methylpyridin-2-yl)pyridin-3-yl]methanol
• Synonyms: (4-Methyl-[2,3'-bipyridin]-5'-yl)Methanol

Database IDs

• CAS Number: 1346686-69-8

CALCULATED PROPERTIES

• Acid pKa: 14.5923395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2384425
• LogD (pH = 7.4): 1.3159622
• Log P: 1.3170483
• Molar Refractivity: 58.3655 cm^3
• Polarizability: 23.734552 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%