2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile dihydrate

• ChemBase ID: 94079
• Molecular Formular: C7H7F3N2O4
• Molecular Mass: 240.1366896
• Monoisotopic Mass: 240.03579137
• SMILES: n1c(c(c(cc1O)C(F)(F)F)C#N)O.O.O
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)O.O.O
• InChI: InChI=1S/C7H3F3N2O2.2H2O/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11;;/h1H,(H2,12,13,14);2*1H2
• InChIKey: QRYPSVHSUBAFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile dihydrate
• IUPAC Traditional name: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile dihydrate
• Synonyms: 2,6-Dihydroxy-4-(trifluoromethyl)nicontinonitrile dihydrate; 3-Cyano-2,6-dihydroxy-4-(trifluoromethyl)pyridine dihydrate

Database IDs

• MDL Number: MFCD07368671
• PubChem SID: 162080734
• PubChem CID: 2782797

CALCULATED PROPERTIES

• Acid pKa: 9.339879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0712407
• LogD (pH = 7.4): 2.0664103
• Log P: 2.0713024
• Molar Refractivity: 40.1852 cm^3
• Polarizability: 14.0674 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic