6-ethyl-2-hydroxypyridine-3-carbonitrile

• ChemBase ID: 803964
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(c(ccc1CC)C#N)O
• Canonical SMILES: CCc1ccc(c(n1)O)C#N
• InChI: InChI=1S/C8H8N2O/c1-2-7-4-3-6(5-9)8(11)10-7/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: JXZCCQLLOFMMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-ethyl-2-hydroxypyridine-3-carbonitrile
• Synonyms: 2-HYDROXY-6-ETHYLPYRIDINE-3-CARBONITRILE

Database IDs

• CAS Number: 4241-20-7

CALCULATED PROPERTIES

• Acid pKa: 10.08393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7344563
• LogD (pH = 7.4): 1.7335819
• Log P: 1.7344677
• Molar Refractivity: 41.1355 cm^3
• Polarizability: 15.481658 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%