2-hydroxy-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 97711
• Molecular Formular: C11H5F3N2OS
• Molecular Mass: 270.2304096
• Monoisotopic Mass: 270.00746845
• SMILES: s1cccc1c1nc(c(c(c1)C(F)(F)F)C#N)O
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
• InChIKey: UBBGOCKMIMCHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Hydroxy-6-(thien-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile 97%

Database IDs

• CAS Number: 3335-45-3
• MDL Number: MFCD00052654
• PubChem SID: 162084274
• PubChem CID: 698147

CALCULATED PROPERTIES

• Acid pKa: 9.447325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5905857
• LogD (pH = 7.4): 3.5868163
• Log P: 3.590634
• Molar Refractivity: 59.5449 cm^3
• Polarizability: 22.660748 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278°C

Safety Information

• Storage Warning: Irritant/Stench