4-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile

• ChemBase ID: 795874
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(ccc(cc1)c1cncc(c1)CO)C#N
• Canonical SMILES: OCc1cncc(c1)c1ccc(cc1)C#N
• InChI: InChI=1S/C13H10N2O/c14-6-10-1-3-12(4-2-10)13-5-11(9-16)7-15-8-13/h1-5,7-8,16H,9H2
• InChIKey: BBUUHMILNBPTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 4-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile
• Synonyms: 4-(5-(HydroxyMethyl)pyridin-3-yl)benzonitrile

Database IDs

• CAS Number: 1346691-61-9

CALCULATED PROPERTIES

• Acid pKa: 14.652745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4665394
• LogD (pH = 7.4): 1.491219
• Log P: 1.4915452
• Molar Refractivity: 61.5748 cm^3
• Polarizability: 24.698767 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%