5-(hydroxymethyl)pyridine-3-carbonitrile

• ChemBase ID: 810550
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: C(O)c1cncc(c1)C#N
• Canonical SMILES: OCc1cncc(c1)C#N
• InChI: InChI=1S/C7H6N2O/c8-2-6-1-7(5-10)4-9-3-6/h1,3-4,10H,5H2
• InChIKey: MNMDVGJZONSKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(hydroxymethyl)pyridine-3-carbonitrile
• Synonyms: (5-CYANOPYRIDIN-3-YL)METHANOL

Database IDs

• CAS Number: 135124-71-9

CALCULATED PROPERTIES

• Acid pKa: 14.52692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15569247
• LogD (pH = 7.4): -0.15568037
• Log P: -0.1556802
• Molar Refractivity: 36.4386 cm^3
• Polarizability: 13.723821 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%