4-(hydroxymethyl)pyridine-2-carbonitrile

• ChemBase ID: 286622
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: N#Cc1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C#N
• InChI: InChI=1S/C7H6N2O/c8-4-7-3-6(5-10)1-2-9-7/h1-3,10H,5H2
• InChIKey: ZJSSDJCFSASGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(hydroxymethyl)pyridine-2-carbonitrile
• Synonyms: 4-(hydroxymethyl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD07367897
• PubChem SID: 180672153
• PubChem CID: 10725391

CALCULATED PROPERTIES

• Acid pKa: 14.650545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23016012
• LogD (pH = 7.4): 0.23016998
• Log P: 0.23017013
• Molar Refractivity: 36.0666 cm^3
• Polarizability: 13.728443 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%