6-(hydroxymethyl)pyridine-3-carbonitrile

• ChemBase ID: 292865
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: OCc1ccc(cn1)C#N
• Canonical SMILES: OCc1ccc(cn1)C#N
• InChI: InChI=1S/C7H6N2O/c8-3-6-1-2-7(5-10)9-4-6/h1-2,4,10H,5H2
• InChIKey: KRCJWYXQNALNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-3-carbonitrile
• Synonyms: 6-(Hydroxymethyl)nicotinonitrile

Database IDs

• CAS Number: 31795-61-6
• PubChem SID: 180678396
• PubChem CID: 53427687

CALCULATED PROPERTIES

• Acid pKa: 14.15341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0742201
• LogD (pH = 7.4): -0.07420853
• Log P: -0.0742083
• Molar Refractivity: 35.9164 cm^3
• Polarizability: 13.724873 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%