5-bromo-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 43588
• Molecular Formular: C10H6BrF3N2O
• Molecular Mass: 307.0666496
• Monoisotopic Mass: 305.96155948
• SMILES: c1(c(c(nc(c1C#N)O)C1CC1)Br)C(F)(F)F
• Canonical SMILES: N#Cc1c(O)nc(c(c1C(F)(F)F)Br)C1CC1
• InChI: InChI=1S/C10H6BrF3N2O/c11-7-6(10(12,13)14)5(3-15)9(17)16-8(7)4-1-2-4/h4H,1-2H2,(H,16,17)
• InChIKey: PSVDAKTZPYVWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 5-Bromo-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD11553027
• PubChem SID: 162048351
• PubChem CID: 30772099

CALCULATED PROPERTIES

• Acid pKa: 9.312213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4602633
• LogD (pH = 7.4): 3.4551249
• Log P: 3.4603293
• Molar Refractivity: 57.5043 cm^3
• Polarizability: 21.078608 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 220 °C; 219-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%