2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile

• ChemBase ID: 262848
• Molecular Formular: C7H4F3N3O
• Molecular Mass: 203.1213696
• Monoisotopic Mass: 203.03064642
• SMILES: c1(C(F)(F)F)c(nnc(c1)CC#N)O
• Canonical SMILES: N#CCc1nnc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)5-3-4(1-2-11)12-13-6(5)14/h3H,1H2,(H,13,14)
• InChIKey: ORJHOVVSZMQJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
• Synonyms: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile

Database IDs

• MDL Number: MFCD09396763
• PubChem SID: 164318758
• PubChem CID: 12170162

CALCULATED PROPERTIES

• Acid pKa: 6.4738674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.983039
• LogD (pH = 7.4): 0.10955541
• Log P: 1.0260916
• Molar Refractivity: 41.9474 cm^3
• Polarizability: 14.227552 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.549

Product Information

• Purity: 95%