3-[5-(hydroxymethyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 811690
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(cc(ccc1)c1ncc(cc1)CO)C#N
• Canonical SMILES: OCc1ccc(nc1)c1cccc(c1)C#N
• InChI: InChI=1S/C13H10N2O/c14-7-10-2-1-3-12(6-10)13-5-4-11(9-16)8-15-13/h1-6,8,16H,9H2
• InChIKey: WWSMPTLEWQCUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(hydroxymethyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(hydroxymethyl)pyridin-2-yl]benzonitrile
• Synonyms: 3-[5-(HYDROXYMETHYL)PYRIDIN-2-YL]BENZONITRILE

CALCULATED PROPERTIES

• Acid pKa: 14.703298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8660454
• LogD (pH = 7.4): 1.8772506
• Log P: 1.8773955
• Molar Refractivity: 61.2028 cm^3
• Polarizability: 24.700726 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%