6-(hydroxymethyl)pyridine-2-carbonitrile

• ChemBase ID: 810564
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(cccc1CO)C#N
• Canonical SMILES: OCc1cccc(n1)C#N
• InChI: InChI=1S/C7H6N2O/c8-4-6-2-1-3-7(5-10)9-6/h1-3,10H,5H2
• InChIKey: VNXYECKZHAPGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-2-carbonitrile
• Synonyms: 6-(HYDROXYMETHYL)-2-PYRIDINECARBONITRILE

Database IDs

• CAS Number: 50501-38-7

CALCULATED PROPERTIES

• Acid pKa: 14.15962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3116371
• LogD (pH = 7.4): 0.3116419
• Log P: 0.31164202
• Molar Refractivity: 35.5444 cm^3
• Polarizability: 13.7298765 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%