2-(hydroxymethyl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 71323
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(c(nc(cc1C)C)CO)C#N
• Canonical SMILES: OCc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C9H10N2O/c1-6-3-7(2)11-9(5-12)8(6)4-10/h3,12H,5H2,1-2H3
• InChIKey: LHCUMOUZYGKSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(hydroxymethyl)-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(Hydroxymethyl)-4,6-dimethylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD22375454
• PubChem SID: 162036913
• PubChem CID: 66545162

CALCULATED PROPERTIES

• Acid pKa: 13.972323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5699651
• LogD (pH = 7.4): 0.57057536
• Log P: 0.5705833
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.24852 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 92-93°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%