6-(difluoromethyl)-2-hydroxy-4-methylpyridine-3-carbonitrile

• ChemBase ID: 33825
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: c1(c(nc(cc1C)C(F)F)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1O)C(F)F
• InChI: InChI=1S/C8H6F2N2O/c1-4-2-6(7(9)10)12-8(13)5(4)3-11/h2,7H,1H3,(H,12,13)
• InChIKey: ZVISEAWMQRQWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-2-hydroxy-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(difluoromethyl)-2-hydroxy-4-methylpyridine-3-carbonitrile
• Synonyms: 6-(Difluoromethyl)-2-hydroxy-4-methylnicotinonitrile

Database IDs

• CAS Number: 869942-32-5
• MDL Number: MFCD04967408
• PubChem SID: 160997132
• PubChem CID: 7017242

CALCULATED PROPERTIES

• Acid pKa: 9.821818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9620069
• LogD (pH = 7.4): 1.9604098
• Log P: 1.9620273
• Molar Refractivity: 41.6886 cm^3
• Polarizability: 15.102574 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false